(2S)-N-[(4R)-5-[[(4S,7R)-7-acetyl-1,11-diamino-1,5-dioxoundecan-4-yl]amino]-4-[(4-hydroxyphenyl)methyl]-2,5-dioxopentyl]-2-(2-methylsulfanylethyl)-4-oxononadecanamide;(3S,6R)-10-amino-3-[[(2S,5S)-5-[[(2S,5S)-5-[[(2R,5S)-9-amino-5-(methylamino)-2-(2-methylpropyl)-4-oxononanoyl]amino]-8-(diaminomethylideneamino)-2-(hydroxymethyl)-4-oxooctanoyl]amino]-2-[(1R)-1-hydroxyethyl]-7-methylsulfanyl-4-oxoheptanoyl]amino]-6-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoyl]-4-oxodecanoic acid

C113H192N20O24S2 — CID 160814281

About (2S)-N-[(4R)-5-[[(4S,7R)-7-acetyl-1,11-diamino-1,5-dioxoundecan-4-yl]amino]-4-[(4-hydroxyphenyl)methyl]-2,5-dioxopentyl]-2-(2-methylsulfanylethyl)-4-oxononadecanamide;(3S,6R)-10-amino-3-[[(2S,5S)-5-[[(2S,5S)-5-[[(2R,5S)-9-amino-5-(methylamino)-2-(2-methylpropyl)-4-oxononanoyl]amino]-8-(diaminomethylideneamino)-2-(hydroxymethyl)-4-oxooctanoyl]amino]-2-[(1R)-1-hydroxyethyl]-7-methylsulfanyl-4-oxoheptanoyl]amino]-6-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoyl]-4-oxodecanoic acid

(2S)-N-[(4R)-5-[[(4S,7R)-7-acetyl-1,11-diamino-1,5-dioxoundecan-4-yl]amino]-4-[(4-hydroxyphenyl)methyl]-2,5-dioxopentyl]-2-(2-methylsulfanylethyl)-4-oxononadecanamide;(3S,6R)-10-amino-3-[[(2S,5S)-5-[[(2S,5S)-5-[[(2R,5S)-9-amino-5-(methylamino)-2-(2-methylpropyl)-4-oxononanoyl]amino]-8-(diaminomethylideneamino)-2-(hydroxymethyl)-4-oxooctanoyl]amino]-2-[(1R)-1-hydroxyethyl]-7-methylsulfanyl-4-oxoheptanoyl]amino]-6-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoyl]-4-oxodecanoic acid (PubChem CID 160814281) has the molecular formula C113H192N20O24S2 and a molecular weight of 2279.03 g/mol. Its IUPAC name is (2S)-N-[(4R)-5-[[(4S,7R)-7-acetyl-1,11-diamino-1,5-dioxoundecan-4-yl]amino]-4-[(4-hydroxyphenyl)methyl]-2,5-dioxopentyl]-2-(2-methylsulfanylethyl)-4-oxononadecanamide;(3S,6R)-10-amino-3-[[(2S,5S)-5-[[(2S,5S)-5-[[(2R,5S)-9-amino-5-(methylamino)-2-(2-methylpropyl)-4-oxononanoyl]amino]-8-(diaminomethylideneamino)-2-(hydroxymethyl)-4-oxooctanoyl]amino]-2-[(1R)-1-hydroxyethyl]-7-methylsulfanyl-4-oxoheptanoyl]amino]-6-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoyl]-4-oxodecanoic acid.

Molecular Properties

• Compound Name: (2S)-N-[(4R)-5-[[(4S,7R)-7-acetyl-1,11-diamino-1,5-dioxoundecan-4-yl]amino]-4-[(4-hydroxyphenyl)methyl]-2,5-dioxopentyl]-2-(2-methylsulfanylethyl)-4-oxononadecanamide;(3S,6R)-10-amino-3-[[(2S,5S)-5-[[(2S,5S)-5-[[(2R,5S)-9-amino-5-(methylamino)-2-(2-methylpropyl)-4-oxononanoyl]amino]-8-(diaminomethylideneamino)-2-(hydroxymethyl)-4-oxooctanoyl]amino]-2-[(1R)-1-hydroxyethyl]-7-methylsulfanyl-4-oxoheptanoyl]amino]-6-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoyl]-4-oxodecanoic acid
• PubChem CID: 160814281
• Molecular Formula: C113H192N20O24S2
• Molecular Weight: 2279.03 g/mol
• Exact Mass: 2277.39
• IUPAC Name: (2S)-N-[(4R)-5-[[(4S,7R)-7-acetyl-1,11-diamino-1,5-dioxoundecan-4-yl]amino]-4-[(4-hydroxyphenyl)methyl]-2,5-dioxopentyl]-2-(2-methylsulfanylethyl)-4-oxononadecanamide;(3S,6R)-10-amino-3-[[(2S,5S)-5-[[(2S,5S)-5-[[(2R,5S)-9-amino-5-(methylamino)-2-(2-methylpropyl)-4-oxononanoyl]amino]-8-(diaminomethylideneamino)-2-(hydroxymethyl)-4-oxooctanoyl]amino]-2-[(1R)-1-hydroxyethyl]-7-methylsulfanyl-4-oxoheptanoyl]amino]-6-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoyl]-4-oxodecanoic acid
• SMILES: CCCCCCCCCCCCCCCC(=O)C[C@@H](CCSC)C(=O)NCC(=O)C[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCC(N)=O)C(=O)CC(CCCCN)C(C)=O.CN[C@@H](CCCCN)C(=O)C[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)C[C@@H](CO)C(=O)N[C@@H](CCSC)C(=O)C[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)C[C@@H](CCCCN)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CC(C)C)C(N)=O)[C@@H](C)O
• InChI: InChI=1S/C66H114N16O16S.C47H78N4O8S/c1-37(2)28-42(32-53(86)46(74-6)15-9-11-24-68)60(94)77-47(16-12-25-75-65(70)71)54(87)33-43(36-83)61(95)78-48(22-27-99-7)56(89)34-45(39(5)84)62(96)80-50(35-57(90)91)55(88)31-41(14-8-10-23-67)59(93)82-52(30-40-18-20-44(85)21-19-40)64(98)79-49(17-13-26-76-66(72)73)63(97)81-51(58(69)92)29-38(3)4;1-4-5-6-7-8-9-10-11-12-13-14-15-16-20-41(54)31-38(27-29-60-3)46(58)50-34-42(55)32-39(30-36-21-23-40(53)24-22-36)47(59)51-43(25-26-45(49)57)44(56)33-37(35(2)52)19-17-18-28-48/h18-21,37-39,41-43,45-52,74,83-85H,8-17,22-36,67-68H2,1-7H3,(H2,69,92)(H,77,94)(H,78,95)(H,79,98)(H,80,96)(H,81,97)(H,82,93)(H,90,91)(H4,70,71,75)(H4,72,73,76);21-24,37-39,43,53H,4-20,25-34,48H2,1-3H3,(H2,49,57)(H,50,58)(H,51,59)/t39-,41-,42-,43+,45+,46+,47+,48+,49+,50+,51+,52+;37?,38-,39-,43+/m11/s1
• InChIKey: SERYBKRIVLUZMZ-AFQNUALLSA-N
• XLogP: 5.76
• TPSA: 792.65 Ų
• H-Bond Donors: 23
• H-Bond Acceptors: 31
• Rotatable Bonds: 94
• Heavy Atoms: 159
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2279.03
LogP ≤ 5	5.76
H-Bond Donors ≤ 5	23
H-Bond Acceptors ≤ 10	31

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)-N-[(4R)-5-[[(4S,7R)-7-acetyl-1,11-diamino-1,5-dioxoundecan-4-yl]amino]-4-[(4-hydroxyphenyl)methyl]-2,5-dioxopentyl]-2-(2-methylsulfanylethyl)-4-oxononadecanamide;(3S,6R)-10-amino-3-[[(2S,5S)-5-[[(2S,5S)-5-[[(2R,5S)-9-amino-5-(methylamino)-2-(2-methylpropyl)-4-oxononanoyl]amino]-8-(diaminomethylideneamino)-2-(hydroxymethyl)-4-oxooctanoyl]amino]-2-[(1R)-1-hydroxyethyl]-7-methylsulfanyl-4-oxoheptanoyl]amino]-6-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoyl]-4-oxodecanoic acid?

The IUPAC name of (2S)-N-[(4R)-5-[[(4S,7R)-7-acetyl-1,11-diamino-1,5-dioxoundecan-4-yl]amino]-4-[(4-hydroxyphenyl)methyl]-2,5-dioxopentyl]-2-(2-methylsulfanylethyl)-4-oxononadecanamide;(3S,6R)-10-amino-3-[[(2S,5S)-5-[[(2S,5S)-5-[[(2R,5S)-9-amino-5-(methylamino)-2-(2-methylpropyl)-4-oxononanoyl]amino]-8-(diaminomethylideneamino)-2-(hydroxymethyl)-4-oxooctanoyl]amino]-2-[(1R)-1-hydroxyethyl]-7-methylsulfanyl-4-oxoheptanoyl]amino]-6-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoyl]-4-oxodecanoic acid (CID 160814281) is (2S)-N-[(4R)-5-[[(4S,7R)-7-acetyl-1,11-diamino-1,5-dioxoundecan-4-yl]amino]-4-[(4-hydroxyphenyl)methyl]-2,5-dioxopentyl]-2-(2-methylsulfanylethyl)-4-oxononadecanamide;(3S,6R)-10-amino-3-[[(2S,5S)-5-[[(2S,5S)-5-[[(2R,5S)-9-amino-5-(methylamino)-2-(2-methylpropyl)-4-oxononanoyl]amino]-8-(diaminomethylideneamino)-2-(hydroxymethyl)-4-oxooctanoyl]amino]-2-[(1R)-1-hydroxyethyl]-7-methylsulfanyl-4-oxoheptanoyl]amino]-6-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoyl]-4-oxodecanoic acid.

What is the SMILES notation for (2S)-N-[(4R)-5-[[(4S,7R)-7-acetyl-1,11-diamino-1,5-dioxoundecan-4-yl]amino]-4-[(4-hydroxyphenyl)methyl]-2,5-dioxopentyl]-2-(2-methylsulfanylethyl)-4-oxononadecanamide;(3S,6R)-10-amino-3-[[(2S,5S)-5-[[(2S,5S)-5-[[(2R,5S)-9-amino-5-(methylamino)-2-(2-methylpropyl)-4-oxononanoyl]amino]-8-(diaminomethylideneamino)-2-(hydroxymethyl)-4-oxooctanoyl]amino]-2-[(1R)-1-hydroxyethyl]-7-methylsulfanyl-4-oxoheptanoyl]amino]-6-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoyl]-4-oxodecanoic acid?

The canonical SMILES for (2S)-N-[(4R)-5-[[(4S,7R)-7-acetyl-1,11-diamino-1,5-dioxoundecan-4-yl]amino]-4-[(4-hydroxyphenyl)methyl]-2,5-dioxopentyl]-2-(2-methylsulfanylethyl)-4-oxononadecanamide;(3S,6R)-10-amino-3-[[(2S,5S)-5-[[(2S,5S)-5-[[(2R,5S)-9-amino-5-(methylamino)-2-(2-methylpropyl)-4-oxononanoyl]amino]-8-(diaminomethylideneamino)-2-(hydroxymethyl)-4-oxooctanoyl]amino]-2-[(1R)-1-hydroxyethyl]-7-methylsulfanyl-4-oxoheptanoyl]amino]-6-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoyl]-4-oxodecanoic acid is CCCCCCCCCCCCCCCC(=O)C[C@@H](CCSC)C(=O)NCC(=O)C[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCC(N)=O)C(=O)CC(CCCCN)C(C)=O.CN[C@@H](CCCCN)C(=O)C[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)C[C@@H](CO)C(=O)N[C@@H](CCSC)C(=O)C[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)C[C@@H](CCCCN)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CC(C)C)C(N)=O)[C@@H](C)O.

What is the InChIKey of (2S)-N-[(4R)-5-[[(4S,7R)-7-acetyl-1,11-diamino-1,5-dioxoundecan-4-yl]amino]-4-[(4-hydroxyphenyl)methyl]-2,5-dioxopentyl]-2-(2-methylsulfanylethyl)-4-oxononadecanamide;(3S,6R)-10-amino-3-[[(2S,5S)-5-[[(2S,5S)-5-[[(2R,5S)-9-amino-5-(methylamino)-2-(2-methylpropyl)-4-oxononanoyl]amino]-8-(diaminomethylideneamino)-2-(hydroxymethyl)-4-oxooctanoyl]amino]-2-[(1R)-1-hydroxyethyl]-7-methylsulfanyl-4-oxoheptanoyl]amino]-6-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoyl]-4-oxodecanoic acid?

The InChIKey is SERYBKRIVLUZMZ-AFQNUALLSA-N. The full InChI is InChI=1S/C66H114N16O16S.C47H78N4O8S/c1-37(2)28-42(32-53(86)46(74-6)15-9-11-24-68)60(94)77-47(16-12-25-75-65(70)71)54(87)33-43(36-83)61(95)78-48(22-27-99-7)56(89)34-45(39(5)84)62(96)80-50(35-57(90)91)55(88)31-41(14-8-10-23-67)59(93)82-52(30-40-18-20-44(85)21-19-40)64(98)79-49(17-13-26-76-66(72)73)63(97)81-51(58(69)92)29-38(3)4;1-4-5-6-7-8-9-10-11-12-13-14-15-16-20-41(54)31-38(27-29-60-3)46(58)50-34-42(55)32-39(30-36-21-23-40(53)24-22-36)47(59)51-43(25-26-45(49)57)44(56)33-37(35(2)52)19-17-18-28-48/h18-21,37-39,41-43,45-52,74,83-85H,8-17,22-36,67-68H2,1-7H3,(H2,69,92)(H,77,94)(H,78,95)(H,79,98)(H,80,96)(H,81,97)(H,82,93)(H,90,91)(H4,70,71,75)(H4,72,73,76);21-24,37-39,43,53H,4-20,25-34,48H2,1-3H3,(H2,49,57)(H,50,58)(H,51,59)/t39-,41-,42-,43+,45+,46+,47+,48+,49+,50+,51+,52+;37?,38-,39-,43+/m11/s1.

What are the key properties of (2S)-N-[(4R)-5-[[(4S,7R)-7-acetyl-1,11-diamino-1,5-dioxoundecan-4-yl]amino]-4-[(4-hydroxyphenyl)methyl]-2,5-dioxopentyl]-2-(2-methylsulfanylethyl)-4-oxononadecanamide;(3S,6R)-10-amino-3-[[(2S,5S)-5-[[(2S,5S)-5-[[(2R,5S)-9-amino-5-(methylamino)-2-(2-methylpropyl)-4-oxononanoyl]amino]-8-(diaminomethylideneamino)-2-(hydroxymethyl)-4-oxooctanoyl]amino]-2-[(1R)-1-hydroxyethyl]-7-methylsulfanyl-4-oxoheptanoyl]amino]-6-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoyl]-4-oxodecanoic acid?

(2S)-N-[(4R)-5-[[(4S,7R)-7-acetyl-1,11-diamino-1,5-dioxoundecan-4-yl]amino]-4-[(4-hydroxyphenyl)methyl]-2,5-dioxopentyl]-2-(2-methylsulfanylethyl)-4-oxononadecanamide;(3S,6R)-10-amino-3-[[(2S,5S)-5-[[(2S,5S)-5-[[(2R,5S)-9-amino-5-(methylamino)-2-(2-methylpropyl)-4-oxononanoyl]amino]-8-(diaminomethylideneamino)-2-(hydroxymethyl)-4-oxooctanoyl]amino]-2-[(1R)-1-hydroxyethyl]-7-methylsulfanyl-4-oxoheptanoyl]amino]-6-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoyl]-4-oxodecanoic acid has a molecular weight of 2279.03 g/mol, XLogP of 5.76, 94 rotatable bonds, 23 hydrogen bond donors, and 31 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(4R)-5-[[(4S,7R)-7-acetyl-1,11-diamino-1,5-dioxoundecan-4-yl]amino]-4-[(4-hydroxyphenyl)methyl]-2,5-dioxopentyl]-2-(2-methylsulfanylethyl)-4-oxononadecanamide;(3S,6R)-10-amino-3-[[(2S,5S)-5-[[(2S,5S)-5-[[(2R,5S)-9-amino-5-(methylamino)-2-(2-methylpropyl)-4-oxononanoyl]amino]-8-(diaminomethylideneamino)-2-(hydroxymethyl)-4-oxooctanoyl]amino]-2-[(1R)-1-hydroxyethyl]-7-methylsulfanyl-4-oxoheptanoyl]amino]-6-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoyl]-4-oxodecanoic acid is sourced from PubChem (CID 160814281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).