(3S,6S,7R)-6-[[(2R,5S)-5-[[(2R,5S)-5-acetamido-2-[3-(diaminomethylideneamino)propyl]-7-methyl-4-oxooctanoyl]amino]-6-hydroxy-2-(1H-imidazol-5-ylmethyl)-4-oxohexanoyl]amino]-3-[[(2R,5S)-9-amino-1-[[(4S,7R)-7-carbamoyl-1-(diaminomethylideneamino)-9-methyl-5-oxodecan-4-yl]amino]-2-[(4-hydroxyphenyl)methyl]-1,4-dioxononan-5-yl]carbamoyl]-7-hydroxy-5-oxooctanoic acid;(2R)-N-[(5S,8R)-1,12-diamino-8-methyl-6-oxododecan-5-yl]-2-[(3S)-3-[[(5S)-5-(hexadecanoylamino)-7-methylsulfanyl-4-oxoheptanoyl]amino]-4-(4-hydroxyphenyl)-2-oxobutyl]pentanediamide

C115H191N21O24S — CID 159043513

About (3S,6S,7R)-6-[[(2R,5S)-5-[[(2R,5S)-5-acetamido-2-[3-(diaminomethylideneamino)propyl]-7-methyl-4-oxooctanoyl]amino]-6-hydroxy-2-(1H-imidazol-5-ylmethyl)-4-oxohexanoyl]amino]-3-[[(2R,5S)-9-amino-1-[[(4S,7R)-7-carbamoyl-1-(diaminomethylideneamino)-9-methyl-5-oxodecan-4-yl]amino]-2-[(4-hydroxyphenyl)methyl]-1,4-dioxononan-5-yl]carbamoyl]-7-hydroxy-5-oxooctanoic acid;(2R)-N-[(5S,8R)-1,12-diamino-8-methyl-6-oxododecan-5-yl]-2-[(3S)-3-[[(5S)-5-(hexadecanoylamino)-7-methylsulfanyl-4-oxoheptanoyl]amino]-4-(4-hydroxyphenyl)-2-oxobutyl]pentanediamide

(3S,6S,7R)-6-[[(2R,5S)-5-[[(2R,5S)-5-acetamido-2-[3-(diaminomethylideneamino)propyl]-7-methyl-4-oxooctanoyl]amino]-6-hydroxy-2-(1H-imidazol-5-ylmethyl)-4-oxohexanoyl]amino]-3-[[(2R,5S)-9-amino-1-[[(4S,7R)-7-carbamoyl-1-(diaminomethylideneamino)-9-methyl-5-oxodecan-4-yl]amino]-2-[(4-hydroxyphenyl)methyl]-1,4-dioxononan-5-yl]carbamoyl]-7-hydroxy-5-oxooctanoic acid;(2R)-N-[(5S,8R)-1,12-diamino-8-methyl-6-oxododecan-5-yl]-2-[(3S)-3-[[(5S)-5-(hexadecanoylamino)-7-methylsulfanyl-4-oxoheptanoyl]amino]-4-(4-hydroxyphenyl)-2-oxobutyl]pentanediamide (PubChem CID 159043513) has the molecular formula C115H191N21O24S and a molecular weight of 2283.98 g/mol. Its IUPAC name is (3S,6S,7R)-6-[[(2R,5S)-5-[[(2R,5S)-5-acetamido-2-[3-(diaminomethylideneamino)propyl]-7-methyl-4-oxooctanoyl]amino]-6-hydroxy-2-(1H-imidazol-5-ylmethyl)-4-oxohexanoyl]amino]-3-[[(2R,5S)-9-amino-1-[[(4S,7R)-7-carbamoyl-1-(diaminomethylideneamino)-9-methyl-5-oxodecan-4-yl]amino]-2-[(4-hydroxyphenyl)methyl]-1,4-dioxononan-5-yl]carbamoyl]-7-hydroxy-5-oxooctanoic acid;(2R)-N-[(5S,8R)-1,12-diamino-8-methyl-6-oxododecan-5-yl]-2-[(3S)-3-[[(5S)-5-(hexadecanoylamino)-7-methylsulfanyl-4-oxoheptanoyl]amino]-4-(4-hydroxyphenyl)-2-oxobutyl]pentanediamide.

Molecular Properties

• Compound Name: (3S,6S,7R)-6-[[(2R,5S)-5-[[(2R,5S)-5-acetamido-2-[3-(diaminomethylideneamino)propyl]-7-methyl-4-oxooctanoyl]amino]-6-hydroxy-2-(1H-imidazol-5-ylmethyl)-4-oxohexanoyl]amino]-3-[[(2R,5S)-9-amino-1-[[(4S,7R)-7-carbamoyl-1-(diaminomethylideneamino)-9-methyl-5-oxodecan-4-yl]amino]-2-[(4-hydroxyphenyl)methyl]-1,4-dioxononan-5-yl]carbamoyl]-7-hydroxy-5-oxooctanoic acid;(2R)-N-[(5S,8R)-1,12-diamino-8-methyl-6-oxododecan-5-yl]-2-[(3S)-3-[[(5S)-5-(hexadecanoylamino)-7-methylsulfanyl-4-oxoheptanoyl]amino]-4-(4-hydroxyphenyl)-2-oxobutyl]pentanediamide
• PubChem CID: 159043513
• Molecular Formula: C115H191N21O24S
• Molecular Weight: 2283.98 g/mol
• Exact Mass: 2282.41
• IUPAC Name: (3S,6S,7R)-6-[[(2R,5S)-5-[[(2R,5S)-5-acetamido-2-[3-(diaminomethylideneamino)propyl]-7-methyl-4-oxooctanoyl]amino]-6-hydroxy-2-(1H-imidazol-5-ylmethyl)-4-oxohexanoyl]amino]-3-[[(2R,5S)-9-amino-1-[[(4S,7R)-7-carbamoyl-1-(diaminomethylideneamino)-9-methyl-5-oxodecan-4-yl]amino]-2-[(4-hydroxyphenyl)methyl]-1,4-dioxononan-5-yl]carbamoyl]-7-hydroxy-5-oxooctanoic acid;(2R)-N-[(5S,8R)-1,12-diamino-8-methyl-6-oxododecan-5-yl]-2-[(3S)-3-[[(5S)-5-(hexadecanoylamino)-7-methylsulfanyl-4-oxoheptanoyl]amino]-4-(4-hydroxyphenyl)-2-oxobutyl]pentanediamide
• SMILES: CC(=O)N[C@@H](CC(C)C)C(=O)C[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CO)C(=O)C[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](C(=O)C[C@@H](CC(=O)O)C(=O)N[C@@H](CCCCN)C(=O)C[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)C[C@@H](CC(C)C)C(N)=O)[C@@H](C)O.CCCCCCCCCCCCCCCC(=O)N[C@@H](CCSC)C(=O)CCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)C[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCCN)C(=O)C[C@H](C)CCCCN
• InChI: InChI=1S/C63H101N15O16.C52H90N6O8S/c1-34(2)21-40(57(65)90)26-50(83)47(13-10-20-72-63(68)69)76-59(92)41(23-38-14-16-45(82)17-15-38)27-51(84)46(12-7-8-18-64)75-60(93)43(30-55(88)89)29-54(87)56(36(5)80)78-61(94)42(24-44-31-70-33-73-44)28-53(86)49(32-79)77-58(91)39(11-9-19-71-62(66)67)25-52(85)48(22-35(3)4)74-37(6)81;1-4-5-6-7-8-9-10-11-12-13-14-15-16-23-50(64)56-44(32-35-67-3)46(60)29-31-51(65)57-45(37-40-24-27-42(59)28-25-40)48(62)38-41(26-30-49(55)63)52(66)58-43(22-18-20-34-54)47(61)36-39(2)21-17-19-33-53/h14-17,31,33-36,39-43,46-49,56,79-80,82H,7-13,18-30,32,64H2,1-6H3,(H2,65,90)(H,70,73)(H,74,81)(H,75,93)(H,76,92)(H,77,91)(H,78,94)(H,88,89)(H4,66,67,71)(H4,68,69,72);24-25,27-28,39,41,43-45,59H,4-23,26,29-38,53-54H2,1-3H3,(H2,55,63)(H,56,64)(H,57,65)(H,58,66)/t36-,39-,40-,41-,42-,43+,46+,47+,48+,49+,56+;39-,41-,43+,44+,45+/m11/s1
• InChIKey: JWJGSLPGPOTBLW-ANWWCVNYSA-N
• XLogP: 6.55
• TPSA: 809.30 Ų
• H-Bond Donors: 23
• H-Bond Acceptors: 30
• Rotatable Bonds: 93
• Heavy Atoms: 161
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2283.98
LogP ≤ 5	6.55
H-Bond Donors ≤ 5	23
H-Bond Acceptors ≤ 10	30

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 (3S,6S,7R)-6-[[(2R,5S)-5-[[(2R,5S)-5-acetamido-2-[3-(diaminomethylideneamino)propyl]-7-methyl-4-oxooctanoyl]amino]-6-hydroxy-2-(1H-imidazol-5-ylmethyl)-4-oxohexanoyl]amino]-3-[[(2R,5S)-9-amino-1-[[(4S,7R)-7-carbamoyl-1-(diaminomethylideneamino)-9-methyl-5-oxodecan-4-yl]amino]-2-[(4-hydroxyphenyl)methyl]-1,4-dioxononan-5-yl]carbamoyl]-7-hydroxy-5-oxooctanoic acid;(2R)-N-[(5S,8R)-1,12-diamino-8-methyl-6-oxododecan-5-yl]-2-[(3S)-3-[[(5S)-5-(hexadecanoylamino)-7-methylsulfanyl-4-oxoheptanoyl]amino]-4-(4-hydroxyphenyl)-2-oxobutyl]pentanediamide?

The IUPAC name of (3S,6S,7R)-6-[[(2R,5S)-5-[[(2R,5S)-5-acetamido-2-[3-(diaminomethylideneamino)propyl]-7-methyl-4-oxooctanoyl]amino]-6-hydroxy-2-(1H-imidazol-5-ylmethyl)-4-oxohexanoyl]amino]-3-[[(2R,5S)-9-amino-1-[[(4S,7R)-7-carbamoyl-1-(diaminomethylideneamino)-9-methyl-5-oxodecan-4-yl]amino]-2-[(4-hydroxyphenyl)methyl]-1,4-dioxononan-5-yl]carbamoyl]-7-hydroxy-5-oxooctanoic acid;(2R)-N-[(5S,8R)-1,12-diamino-8-methyl-6-oxododecan-5-yl]-2-[(3S)-3-[[(5S)-5-(hexadecanoylamino)-7-methylsulfanyl-4-oxoheptanoyl]amino]-4-(4-hydroxyphenyl)-2-oxobutyl]pentanediamide (CID 159043513) is (3S,6S,7R)-6-[[(2R,5S)-5-[[(2R,5S)-5-acetamido-2-[3-(diaminomethylideneamino)propyl]-7-methyl-4-oxooctanoyl]amino]-6-hydroxy-2-(1H-imidazol-5-ylmethyl)-4-oxohexanoyl]amino]-3-[[(2R,5S)-9-amino-1-[[(4S,7R)-7-carbamoyl-1-(diaminomethylideneamino)-9-methyl-5-oxodecan-4-yl]amino]-2-[(4-hydroxyphenyl)methyl]-1,4-dioxononan-5-yl]carbamoyl]-7-hydroxy-5-oxooctanoic acid;(2R)-N-[(5S,8R)-1,12-diamino-8-methyl-6-oxododecan-5-yl]-2-[(3S)-3-[[(5S)-5-(hexadecanoylamino)-7-methylsulfanyl-4-oxoheptanoyl]amino]-4-(4-hydroxyphenyl)-2-oxobutyl]pentanediamide.

What is the SMILES notation for (3S,6S,7R)-6-[[(2R,5S)-5-[[(2R,5S)-5-acetamido-2-[3-(diaminomethylideneamino)propyl]-7-methyl-4-oxooctanoyl]amino]-6-hydroxy-2-(1H-imidazol-5-ylmethyl)-4-oxohexanoyl]amino]-3-[[(2R,5S)-9-amino-1-[[(4S,7R)-7-carbamoyl-1-(diaminomethylideneamino)-9-methyl-5-oxodecan-4-yl]amino]-2-[(4-hydroxyphenyl)methyl]-1,4-dioxononan-5-yl]carbamoyl]-7-hydroxy-5-oxooctanoic acid;(2R)-N-[(5S,8R)-1,12-diamino-8-methyl-6-oxododecan-5-yl]-2-[(3S)-3-[[(5S)-5-(hexadecanoylamino)-7-methylsulfanyl-4-oxoheptanoyl]amino]-4-(4-hydroxyphenyl)-2-oxobutyl]pentanediamide?

The canonical SMILES for (3S,6S,7R)-6-[[(2R,5S)-5-[[(2R,5S)-5-acetamido-2-[3-(diaminomethylideneamino)propyl]-7-methyl-4-oxooctanoyl]amino]-6-hydroxy-2-(1H-imidazol-5-ylmethyl)-4-oxohexanoyl]amino]-3-[[(2R,5S)-9-amino-1-[[(4S,7R)-7-carbamoyl-1-(diaminomethylideneamino)-9-methyl-5-oxodecan-4-yl]amino]-2-[(4-hydroxyphenyl)methyl]-1,4-dioxononan-5-yl]carbamoyl]-7-hydroxy-5-oxooctanoic acid;(2R)-N-[(5S,8R)-1,12-diamino-8-methyl-6-oxododecan-5-yl]-2-[(3S)-3-[[(5S)-5-(hexadecanoylamino)-7-methylsulfanyl-4-oxoheptanoyl]amino]-4-(4-hydroxyphenyl)-2-oxobutyl]pentanediamide is CC(=O)N[C@@H](CC(C)C)C(=O)C[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CO)C(=O)C[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](C(=O)C[C@@H](CC(=O)O)C(=O)N[C@@H](CCCCN)C(=O)C[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)C[C@@H](CC(C)C)C(N)=O)[C@@H](C)O.CCCCCCCCCCCCCCCC(=O)N[C@@H](CCSC)C(=O)CCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)C[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCCN)C(=O)C[C@H](C)CCCCN.

What is the InChIKey of (3S,6S,7R)-6-[[(2R,5S)-5-[[(2R,5S)-5-acetamido-2-[3-(diaminomethylideneamino)propyl]-7-methyl-4-oxooctanoyl]amino]-6-hydroxy-2-(1H-imidazol-5-ylmethyl)-4-oxohexanoyl]amino]-3-[[(2R,5S)-9-amino-1-[[(4S,7R)-7-carbamoyl-1-(diaminomethylideneamino)-9-methyl-5-oxodecan-4-yl]amino]-2-[(4-hydroxyphenyl)methyl]-1,4-dioxononan-5-yl]carbamoyl]-7-hydroxy-5-oxooctanoic acid;(2R)-N-[(5S,8R)-1,12-diamino-8-methyl-6-oxododecan-5-yl]-2-[(3S)-3-[[(5S)-5-(hexadecanoylamino)-7-methylsulfanyl-4-oxoheptanoyl]amino]-4-(4-hydroxyphenyl)-2-oxobutyl]pentanediamide?

The InChIKey is JWJGSLPGPOTBLW-ANWWCVNYSA-N. The full InChI is InChI=1S/C63H101N15O16.C52H90N6O8S/c1-34(2)21-40(57(65)90)26-50(83)47(13-10-20-72-63(68)69)76-59(92)41(23-38-14-16-45(82)17-15-38)27-51(84)46(12-7-8-18-64)75-60(93)43(30-55(88)89)29-54(87)56(36(5)80)78-61(94)42(24-44-31-70-33-73-44)28-53(86)49(32-79)77-58(91)39(11-9-19-71-62(66)67)25-52(85)48(22-35(3)4)74-37(6)81;1-4-5-6-7-8-9-10-11-12-13-14-15-16-23-50(64)56-44(32-35-67-3)46(60)29-31-51(65)57-45(37-40-24-27-42(59)28-25-40)48(62)38-41(26-30-49(55)63)52(66)58-43(22-18-20-34-54)47(61)36-39(2)21-17-19-33-53/h14-17,31,33-36,39-43,46-49,56,79-80,82H,7-13,18-30,32,64H2,1-6H3,(H2,65,90)(H,70,73)(H,74,81)(H,75,93)(H,76,92)(H,77,91)(H,78,94)(H,88,89)(H4,66,67,71)(H4,68,69,72);24-25,27-28,39,41,43-45,59H,4-23,26,29-38,53-54H2,1-3H3,(H2,55,63)(H,56,64)(H,57,65)(H,58,66)/t36-,39-,40-,41-,42-,43+,46+,47+,48+,49+,56+;39-,41-,43+,44+,45+/m11/s1.

What are the key properties of (3S,6S,7R)-6-[[(2R,5S)-5-[[(2R,5S)-5-acetamido-2-[3-(diaminomethylideneamino)propyl]-7-methyl-4-oxooctanoyl]amino]-6-hydroxy-2-(1H-imidazol-5-ylmethyl)-4-oxohexanoyl]amino]-3-[[(2R,5S)-9-amino-1-[[(4S,7R)-7-carbamoyl-1-(diaminomethylideneamino)-9-methyl-5-oxodecan-4-yl]amino]-2-[(4-hydroxyphenyl)methyl]-1,4-dioxononan-5-yl]carbamoyl]-7-hydroxy-5-oxooctanoic acid;(2R)-N-[(5S,8R)-1,12-diamino-8-methyl-6-oxododecan-5-yl]-2-[(3S)-3-[[(5S)-5-(hexadecanoylamino)-7-methylsulfanyl-4-oxoheptanoyl]amino]-4-(4-hydroxyphenyl)-2-oxobutyl]pentanediamide?

(3S,6S,7R)-6-[[(2R,5S)-5-[[(2R,5S)-5-acetamido-2-[3-(diaminomethylideneamino)propyl]-7-methyl-4-oxooctanoyl]amino]-6-hydroxy-2-(1H-imidazol-5-ylmethyl)-4-oxohexanoyl]amino]-3-[[(2R,5S)-9-amino-1-[[(4S,7R)-7-carbamoyl-1-(diaminomethylideneamino)-9-methyl-5-oxodecan-4-yl]amino]-2-[(4-hydroxyphenyl)methyl]-1,4-dioxononan-5-yl]carbamoyl]-7-hydroxy-5-oxooctanoic acid;(2R)-N-[(5S,8R)-1,12-diamino-8-methyl-6-oxododecan-5-yl]-2-[(3S)-3-[[(5S)-5-(hexadecanoylamino)-7-methylsulfanyl-4-oxoheptanoyl]amino]-4-(4-hydroxyphenyl)-2-oxobutyl]pentanediamide has a molecular weight of 2283.98 g/mol, XLogP of 6.55, 93 rotatable bonds, 23 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,6S,7R)-6-[[(2R,5S)-5-[[(2R,5S)-5-acetamido-2-[3-(diaminomethylideneamino)propyl]-7-methyl-4-oxooctanoyl]amino]-6-hydroxy-2-(1H-imidazol-5-ylmethyl)-4-oxohexanoyl]amino]-3-[[(2R,5S)-9-amino-1-[[(4S,7R)-7-carbamoyl-1-(diaminomethylideneamino)-9-methyl-5-oxodecan-4-yl]amino]-2-[(4-hydroxyphenyl)methyl]-1,4-dioxononan-5-yl]carbamoyl]-7-hydroxy-5-oxooctanoic acid;(2R)-N-[(5S,8R)-1,12-diamino-8-methyl-6-oxododecan-5-yl]-2-[(3S)-3-[[(5S)-5-(hexadecanoylamino)-7-methylsulfanyl-4-oxoheptanoyl]amino]-4-(4-hydroxyphenyl)-2-oxobutyl]pentanediamide is sourced from PubChem (CID 159043513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).