(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2R,5S)-2-benzyl-5-[[(2R,5S)-2-benzyl-6-(4-hydroxyphenyl)-5-[3-[3-(2-methoxyethoxy)propylamino]propanoylamino]-4-oxohexanoyl]amino]-6-cyclohexyl-4-oxohexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]butanediamide;(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2R,5S)-2-benzyl-5-[[(2R,5S)-6-(4-hydroxyphenyl)-2-[(4-hydroxyphenyl)methyl]-5-[3-[3-(2-methoxyethoxy)propylamino]propanoylamino]-4-oxohexanoyl]amino]-7-methyl-4-oxooctanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]butanediamide

C133H198N30O27 — CID 159339791

About (2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2R,5S)-2-benzyl-5-[[(2R,5S)-2-benzyl-6-(4-hydroxyphenyl)-5-[3-[3-(2-methoxyethoxy)propylamino]propanoylamino]-4-oxohexanoyl]amino]-6-cyclohexyl-4-oxohexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]butanediamide;(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2R,5S)-2-benzyl-5-[[(2R,5S)-6-(4-hydroxyphenyl)-2-[(4-hydroxyphenyl)methyl]-5-[3-[3-(2-methoxyethoxy)propylamino]propanoylamino]-4-oxohexanoyl]amino]-7-methyl-4-oxooctanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]butanediamide

(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2R,5S)-2-benzyl-5-[[(2R,5S)-2-benzyl-6-(4-hydroxyphenyl)-5-[3-[3-(2-methoxyethoxy)propylamino]propanoylamino]-4-oxohexanoyl]amino]-6-cyclohexyl-4-oxohexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]butanediamide;(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2R,5S)-2-benzyl-5-[[(2R,5S)-6-(4-hydroxyphenyl)-2-[(4-hydroxyphenyl)methyl]-5-[3-[3-(2-methoxyethoxy)propylamino]propanoylamino]-4-oxohexanoyl]amino]-7-methyl-4-oxooctanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]butanediamide (PubChem CID 159339791) has the molecular formula C133H198N30O27 and a molecular weight of 2649.23 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2R,5S)-2-benzyl-5-[[(2R,5S)-2-benzyl-6-(4-hydroxyphenyl)-5-[3-[3-(2-methoxyethoxy)propylamino]propanoylamino]-4-oxohexanoyl]amino]-6-cyclohexyl-4-oxohexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]butanediamide;(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2R,5S)-2-benzyl-5-[[(2R,5S)-6-(4-hydroxyphenyl)-2-[(4-hydroxyphenyl)methyl]-5-[3-[3-(2-methoxyethoxy)propylamino]propanoylamino]-4-oxohexanoyl]amino]-7-methyl-4-oxooctanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]butanediamide.

Molecular Properties

• Compound Name: (2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2R,5S)-2-benzyl-5-[[(2R,5S)-2-benzyl-6-(4-hydroxyphenyl)-5-[3-[3-(2-methoxyethoxy)propylamino]propanoylamino]-4-oxohexanoyl]amino]-6-cyclohexyl-4-oxohexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]butanediamide;(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2R,5S)-2-benzyl-5-[[(2R,5S)-6-(4-hydroxyphenyl)-2-[(4-hydroxyphenyl)methyl]-5-[3-[3-(2-methoxyethoxy)propylamino]propanoylamino]-4-oxohexanoyl]amino]-7-methyl-4-oxooctanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]butanediamide
• PubChem CID: 159339791
• Molecular Formula: C133H198N30O27
• Molecular Weight: 2649.23 g/mol
• Exact Mass: 2647.50
• IUPAC Name: (2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2R,5S)-2-benzyl-5-[[(2R,5S)-2-benzyl-6-(4-hydroxyphenyl)-5-[3-[3-(2-methoxyethoxy)propylamino]propanoylamino]-4-oxohexanoyl]amino]-6-cyclohexyl-4-oxohexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]butanediamide;(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2R,5S)-2-benzyl-5-[[(2R,5S)-6-(4-hydroxyphenyl)-2-[(4-hydroxyphenyl)methyl]-5-[3-[3-(2-methoxyethoxy)propylamino]propanoylamino]-4-oxohexanoyl]amino]-7-methyl-4-oxooctanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]butanediamide
• SMILES: COCCOCCCNCCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)C[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)C[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CC(N)=O)C(N)=O.COCCOCCCNCCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)C[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC1CCCCC1)C(=O)C[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CC(N)=O)C(N)=O
• InChI: InChI=1S/C68H101N15O13.C65H97N15O14/c1-95-35-36-96-34-14-29-75-32-28-60(88)78-53(40-47-24-26-50(84)27-25-47)57(85)41-49(38-45-17-7-3-8-18-45)63(91)81-54(39-46-19-9-4-10-20-46)58(86)42-48(37-44-15-5-2-6-16-44)62(90)80-52(22-12-31-77-68(73)74)66(94)83-33-13-23-56(83)65(93)79-51(21-11-30-76-67(71)72)64(92)82-55(61(70)89)43-59(69)87;1-40(2)33-50(78-60(89)45(35-42-16-20-46(81)21-17-42)38-55(84)51(36-43-18-22-47(82)23-19-43)75-57(86)24-28-72-25-10-30-94-32-31-93-3)54(83)37-44(34-41-11-5-4-6-12-41)59(88)77-49(14-8-27-74-65(70)71)63(92)80-29-9-15-53(80)62(91)76-48(13-7-26-73-64(68)69)61(90)79-52(58(67)87)39-56(66)85/h2-3,5-8,15-18,24-27,46,48-49,51-56,75,84H,4,9-14,19-23,28-43H2,1H3,(H2,69,87)(H2,70,89)(H,78,88)(H,79,93)(H,80,90)(H,81,91)(H,82,92)(H4,71,72,76)(H4,73,74,77);4-6,11-12,16-23,40,44-45,48-53,72,81-82H,7-10,13-15,24-39H2,1-3H3,(H2,66,85)(H2,67,87)(H,75,86)(H,76,91)(H,77,88)(H,78,89)(H,79,90)(H4,68,69,73)(H4,70,71,74)/t48-,49-,51+,52+,53+,54+,55+,56+;44-,45-,48+,49+,50+,51+,52+,53+/m11/s1
• InChIKey: LFZNHXIJFKGWOH-OKIGNWNESA-N
• XLogP: -0.30
• TPSA: 951.53 Ų
• H-Bond Donors: 27
• H-Bond Acceptors: 33
• Rotatable Bonds: 90
• Heavy Atoms: 190
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2649.23
LogP ≤ 5	-0.30
H-Bond Donors ≤ 5	27
H-Bond Acceptors ≤ 10	33

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2R,5S)-2-benzyl-5-[[(2R,5S)-2-benzyl-6-(4-hydroxyphenyl)-5-[3-[3-(2-methoxyethoxy)propylamino]propanoylamino]-4-oxohexanoyl]amino]-6-cyclohexyl-4-oxohexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]butanediamide;(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2R,5S)-2-benzyl-5-[[(2R,5S)-6-(4-hydroxyphenyl)-2-[(4-hydroxyphenyl)methyl]-5-[3-[3-(2-methoxyethoxy)propylamino]propanoylamino]-4-oxohexanoyl]amino]-7-methyl-4-oxooctanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]butanediamide?

The IUPAC name of (2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2R,5S)-2-benzyl-5-[[(2R,5S)-2-benzyl-6-(4-hydroxyphenyl)-5-[3-[3-(2-methoxyethoxy)propylamino]propanoylamino]-4-oxohexanoyl]amino]-6-cyclohexyl-4-oxohexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]butanediamide;(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2R,5S)-2-benzyl-5-[[(2R,5S)-6-(4-hydroxyphenyl)-2-[(4-hydroxyphenyl)methyl]-5-[3-[3-(2-methoxyethoxy)propylamino]propanoylamino]-4-oxohexanoyl]amino]-7-methyl-4-oxooctanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]butanediamide (CID 159339791) is (2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2R,5S)-2-benzyl-5-[[(2R,5S)-2-benzyl-6-(4-hydroxyphenyl)-5-[3-[3-(2-methoxyethoxy)propylamino]propanoylamino]-4-oxohexanoyl]amino]-6-cyclohexyl-4-oxohexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]butanediamide;(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2R,5S)-2-benzyl-5-[[(2R,5S)-6-(4-hydroxyphenyl)-2-[(4-hydroxyphenyl)methyl]-5-[3-[3-(2-methoxyethoxy)propylamino]propanoylamino]-4-oxohexanoyl]amino]-7-methyl-4-oxooctanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]butanediamide.

What is the SMILES notation for (2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2R,5S)-2-benzyl-5-[[(2R,5S)-2-benzyl-6-(4-hydroxyphenyl)-5-[3-[3-(2-methoxyethoxy)propylamino]propanoylamino]-4-oxohexanoyl]amino]-6-cyclohexyl-4-oxohexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]butanediamide;(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2R,5S)-2-benzyl-5-[[(2R,5S)-6-(4-hydroxyphenyl)-2-[(4-hydroxyphenyl)methyl]-5-[3-[3-(2-methoxyethoxy)propylamino]propanoylamino]-4-oxohexanoyl]amino]-7-methyl-4-oxooctanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]butanediamide?

The canonical SMILES for (2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2R,5S)-2-benzyl-5-[[(2R,5S)-2-benzyl-6-(4-hydroxyphenyl)-5-[3-[3-(2-methoxyethoxy)propylamino]propanoylamino]-4-oxohexanoyl]amino]-6-cyclohexyl-4-oxohexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]butanediamide;(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2R,5S)-2-benzyl-5-[[(2R,5S)-6-(4-hydroxyphenyl)-2-[(4-hydroxyphenyl)methyl]-5-[3-[3-(2-methoxyethoxy)propylamino]propanoylamino]-4-oxohexanoyl]amino]-7-methyl-4-oxooctanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]butanediamide is COCCOCCCNCCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)C[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)C[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CC(N)=O)C(N)=O.COCCOCCCNCCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)C[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC1CCCCC1)C(=O)C[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CC(N)=O)C(N)=O.

What is the InChIKey of (2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2R,5S)-2-benzyl-5-[[(2R,5S)-2-benzyl-6-(4-hydroxyphenyl)-5-[3-[3-(2-methoxyethoxy)propylamino]propanoylamino]-4-oxohexanoyl]amino]-6-cyclohexyl-4-oxohexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]butanediamide;(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2R,5S)-2-benzyl-5-[[(2R,5S)-6-(4-hydroxyphenyl)-2-[(4-hydroxyphenyl)methyl]-5-[3-[3-(2-methoxyethoxy)propylamino]propanoylamino]-4-oxohexanoyl]amino]-7-methyl-4-oxooctanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]butanediamide?

The InChIKey is LFZNHXIJFKGWOH-OKIGNWNESA-N. The full InChI is InChI=1S/C68H101N15O13.C65H97N15O14/c1-95-35-36-96-34-14-29-75-32-28-60(88)78-53(40-47-24-26-50(84)27-25-47)57(85)41-49(38-45-17-7-3-8-18-45)63(91)81-54(39-46-19-9-4-10-20-46)58(86)42-48(37-44-15-5-2-6-16-44)62(90)80-52(22-12-31-77-68(73)74)66(94)83-33-13-23-56(83)65(93)79-51(21-11-30-76-67(71)72)64(92)82-55(61(70)89)43-59(69)87;1-40(2)33-50(78-60(89)45(35-42-16-20-46(81)21-17-42)38-55(84)51(36-43-18-22-47(82)23-19-43)75-57(86)24-28-72-25-10-30-94-32-31-93-3)54(83)37-44(34-41-11-5-4-6-12-41)59(88)77-49(14-8-27-74-65(70)71)63(92)80-29-9-15-53(80)62(91)76-48(13-7-26-73-64(68)69)61(90)79-52(58(67)87)39-56(66)85/h2-3,5-8,15-18,24-27,46,48-49,51-56,75,84H,4,9-14,19-23,28-43H2,1H3,(H2,69,87)(H2,70,89)(H,78,88)(H,79,93)(H,80,90)(H,81,91)(H,82,92)(H4,71,72,76)(H4,73,74,77);4-6,11-12,16-23,40,44-45,48-53,72,81-82H,7-10,13-15,24-39H2,1-3H3,(H2,66,85)(H2,67,87)(H,75,86)(H,76,91)(H,77,88)(H,78,89)(H,79,90)(H4,68,69,73)(H4,70,71,74)/t48-,49-,51+,52+,53+,54+,55+,56+;44-,45-,48+,49+,50+,51+,52+,53+/m11/s1.

What are the key properties of (2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2R,5S)-2-benzyl-5-[[(2R,5S)-2-benzyl-6-(4-hydroxyphenyl)-5-[3-[3-(2-methoxyethoxy)propylamino]propanoylamino]-4-oxohexanoyl]amino]-6-cyclohexyl-4-oxohexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]butanediamide;(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2R,5S)-2-benzyl-5-[[(2R,5S)-6-(4-hydroxyphenyl)-2-[(4-hydroxyphenyl)methyl]-5-[3-[3-(2-methoxyethoxy)propylamino]propanoylamino]-4-oxohexanoyl]amino]-7-methyl-4-oxooctanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]butanediamide?

(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2R,5S)-2-benzyl-5-[[(2R,5S)-2-benzyl-6-(4-hydroxyphenyl)-5-[3-[3-(2-methoxyethoxy)propylamino]propanoylamino]-4-oxohexanoyl]amino]-6-cyclohexyl-4-oxohexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]butanediamide;(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2R,5S)-2-benzyl-5-[[(2R,5S)-6-(4-hydroxyphenyl)-2-[(4-hydroxyphenyl)methyl]-5-[3-[3-(2-methoxyethoxy)propylamino]propanoylamino]-4-oxohexanoyl]amino]-7-methyl-4-oxooctanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]butanediamide has a molecular weight of 2649.23 g/mol, XLogP of -0.30, 90 rotatable bonds, 27 hydrogen bond donors, and 33 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2R,5S)-2-benzyl-5-[[(2R,5S)-2-benzyl-6-(4-hydroxyphenyl)-5-[3-[3-(2-methoxyethoxy)propylamino]propanoylamino]-4-oxohexanoyl]amino]-6-cyclohexyl-4-oxohexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]butanediamide;(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2R,5S)-2-benzyl-5-[[(2R,5S)-6-(4-hydroxyphenyl)-2-[(4-hydroxyphenyl)methyl]-5-[3-[3-(2-methoxyethoxy)propylamino]propanoylamino]-4-oxohexanoyl]amino]-7-methyl-4-oxooctanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]butanediamide is sourced from PubChem (CID 159339791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).