(2R,5R)-N-[(4S)-4-[[(2S)-1-amino-1-oxo-6-(propan-2-ylamino)hexan-2-yl]carbamoyl]-2,7-dioxooctyl]-8-(diaminomethylideneamino)-5-methyl-2-(naphthalen-2-ylmethyl)-4-oxooctanamide;(2R,5S)-6-(4-hydroxyphenyl)-N-methyl-5-[[(2S)-2-(methylamino)-3-phenylpropanoyl]amino]-4-oxo-2-[4-(propan-2-ylamino)butyl]hexanamide

C69H103N11O10 — CID 160514000

About (2R,5R)-N-[(4S)-4-[[(2S)-1-amino-1-oxo-6-(propan-2-ylamino)hexan-2-yl]carbamoyl]-2,7-dioxooctyl]-8-(diaminomethylideneamino)-5-methyl-2-(naphthalen-2-ylmethyl)-4-oxooctanamide;(2R,5S)-6-(4-hydroxyphenyl)-N-methyl-5-[[(2S)-2-(methylamino)-3-phenylpropanoyl]amino]-4-oxo-2-[4-(propan-2-ylamino)butyl]hexanamide

(2R,5R)-N-[(4S)-4-[[(2S)-1-amino-1-oxo-6-(propan-2-ylamino)hexan-2-yl]carbamoyl]-2,7-dioxooctyl]-8-(diaminomethylideneamino)-5-methyl-2-(naphthalen-2-ylmethyl)-4-oxooctanamide;(2R,5S)-6-(4-hydroxyphenyl)-N-methyl-5-[[(2S)-2-(methylamino)-3-phenylpropanoyl]amino]-4-oxo-2-[4-(propan-2-ylamino)butyl]hexanamide (PubChem CID 160514000) has the molecular formula C69H103N11O10 and a molecular weight of 1246.65 g/mol. Its IUPAC name is (2R,5R)-N-[(4S)-4-[[(2S)-1-amino-1-oxo-6-(propan-2-ylamino)hexan-2-yl]carbamoyl]-2,7-dioxooctyl]-8-(diaminomethylideneamino)-5-methyl-2-(naphthalen-2-ylmethyl)-4-oxooctanamide;(2R,5S)-6-(4-hydroxyphenyl)-N-methyl-5-[[(2S)-2-(methylamino)-3-phenylpropanoyl]amino]-4-oxo-2-[4-(propan-2-ylamino)butyl]hexanamide.

Molecular Properties

• Compound Name: (2R,5R)-N-[(4S)-4-[[(2S)-1-amino-1-oxo-6-(propan-2-ylamino)hexan-2-yl]carbamoyl]-2,7-dioxooctyl]-8-(diaminomethylideneamino)-5-methyl-2-(naphthalen-2-ylmethyl)-4-oxooctanamide;(2R,5S)-6-(4-hydroxyphenyl)-N-methyl-5-[[(2S)-2-(methylamino)-3-phenylpropanoyl]amino]-4-oxo-2-[4-(propan-2-ylamino)butyl]hexanamide
• PubChem CID: 160514000
• Molecular Formula: C69H103N11O10
• Molecular Weight: 1246.65 g/mol
• Exact Mass: 1245.79
• IUPAC Name: (2R,5R)-N-[(4S)-4-[[(2S)-1-amino-1-oxo-6-(propan-2-ylamino)hexan-2-yl]carbamoyl]-2,7-dioxooctyl]-8-(diaminomethylideneamino)-5-methyl-2-(naphthalen-2-ylmethyl)-4-oxooctanamide;(2R,5S)-6-(4-hydroxyphenyl)-N-methyl-5-[[(2S)-2-(methylamino)-3-phenylpropanoyl]amino]-4-oxo-2-[4-(propan-2-ylamino)butyl]hexanamide
• SMILES: CC(=O)CC[C@@H](CC(=O)CNC(=O)[C@@H](CC(=O)[C@H](C)CCCN=C(N)N)Cc1ccc2ccccc2c1)C(=O)N[C@@H](CCCCNC(C)C)C(N)=O.CNC(=O)[C@H](CCCCNC(C)C)CC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1ccccc1)NC
• InChI: InChI=1S/C39H59N7O6.C30H44N4O4/c1-25(2)43-18-8-7-13-34(36(40)50)46-38(52)31(16-14-27(4)47)22-33(48)24-45-37(51)32(23-35(49)26(3)10-9-19-44-39(41)42)21-28-15-17-29-11-5-6-12-30(29)20-28;1-21(2)33-17-9-8-12-24(29(37)32-4)20-28(36)26(18-23-13-15-25(35)16-14-23)34-30(38)27(31-3)19-22-10-6-5-7-11-22/h5-6,11-12,15,17,20,25-26,31-32,34,43H,7-10,13-14,16,18-19,21-24H2,1-4H3,(H2,40,50)(H,45,51)(H,46,52)(H4,41,42,44);5-7,10-11,13-16,21,24,26-27,31,33,35H,8-9,12,17-20H2,1-4H3,(H,32,37)(H,34,38)/t26-,31+,32-,34+;24-,26+,27+/m11/s1
• InChIKey: QTKGUDNFIKJWNQ-DVVQOAJBSA-N
• XLogP: 5.59
• TPSA: 348.49 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 14
• Rotatable Bonds: 43
• Heavy Atoms: 90
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1246.65
LogP ≤ 5	5.59
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	14

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 (2R,5R)-N-[(4S)-4-[[(2S)-1-amino-1-oxo-6-(propan-2-ylamino)hexan-2-yl]carbamoyl]-2,7-dioxooctyl]-8-(diaminomethylideneamino)-5-methyl-2-(naphthalen-2-ylmethyl)-4-oxooctanamide;(2R,5S)-6-(4-hydroxyphenyl)-N-methyl-5-[[(2S)-2-(methylamino)-3-phenylpropanoyl]amino]-4-oxo-2-[4-(propan-2-ylamino)butyl]hexanamide?

The IUPAC name of (2R,5R)-N-[(4S)-4-[[(2S)-1-amino-1-oxo-6-(propan-2-ylamino)hexan-2-yl]carbamoyl]-2,7-dioxooctyl]-8-(diaminomethylideneamino)-5-methyl-2-(naphthalen-2-ylmethyl)-4-oxooctanamide;(2R,5S)-6-(4-hydroxyphenyl)-N-methyl-5-[[(2S)-2-(methylamino)-3-phenylpropanoyl]amino]-4-oxo-2-[4-(propan-2-ylamino)butyl]hexanamide (CID 160514000) is (2R,5R)-N-[(4S)-4-[[(2S)-1-amino-1-oxo-6-(propan-2-ylamino)hexan-2-yl]carbamoyl]-2,7-dioxooctyl]-8-(diaminomethylideneamino)-5-methyl-2-(naphthalen-2-ylmethyl)-4-oxooctanamide;(2R,5S)-6-(4-hydroxyphenyl)-N-methyl-5-[[(2S)-2-(methylamino)-3-phenylpropanoyl]amino]-4-oxo-2-[4-(propan-2-ylamino)butyl]hexanamide.

What is the SMILES notation for (2R,5R)-N-[(4S)-4-[[(2S)-1-amino-1-oxo-6-(propan-2-ylamino)hexan-2-yl]carbamoyl]-2,7-dioxooctyl]-8-(diaminomethylideneamino)-5-methyl-2-(naphthalen-2-ylmethyl)-4-oxooctanamide;(2R,5S)-6-(4-hydroxyphenyl)-N-methyl-5-[[(2S)-2-(methylamino)-3-phenylpropanoyl]amino]-4-oxo-2-[4-(propan-2-ylamino)butyl]hexanamide?

The canonical SMILES for (2R,5R)-N-[(4S)-4-[[(2S)-1-amino-1-oxo-6-(propan-2-ylamino)hexan-2-yl]carbamoyl]-2,7-dioxooctyl]-8-(diaminomethylideneamino)-5-methyl-2-(naphthalen-2-ylmethyl)-4-oxooctanamide;(2R,5S)-6-(4-hydroxyphenyl)-N-methyl-5-[[(2S)-2-(methylamino)-3-phenylpropanoyl]amino]-4-oxo-2-[4-(propan-2-ylamino)butyl]hexanamide is CC(=O)CC[C@@H](CC(=O)CNC(=O)[C@@H](CC(=O)[C@H](C)CCCN=C(N)N)Cc1ccc2ccccc2c1)C(=O)N[C@@H](CCCCNC(C)C)C(N)=O.CNC(=O)[C@H](CCCCNC(C)C)CC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1ccccc1)NC.

What is the InChIKey of (2R,5R)-N-[(4S)-4-[[(2S)-1-amino-1-oxo-6-(propan-2-ylamino)hexan-2-yl]carbamoyl]-2,7-dioxooctyl]-8-(diaminomethylideneamino)-5-methyl-2-(naphthalen-2-ylmethyl)-4-oxooctanamide;(2R,5S)-6-(4-hydroxyphenyl)-N-methyl-5-[[(2S)-2-(methylamino)-3-phenylpropanoyl]amino]-4-oxo-2-[4-(propan-2-ylamino)butyl]hexanamide?

The InChIKey is QTKGUDNFIKJWNQ-DVVQOAJBSA-N. The full InChI is InChI=1S/C39H59N7O6.C30H44N4O4/c1-25(2)43-18-8-7-13-34(36(40)50)46-38(52)31(16-14-27(4)47)22-33(48)24-45-37(51)32(23-35(49)26(3)10-9-19-44-39(41)42)21-28-15-17-29-11-5-6-12-30(29)20-28;1-21(2)33-17-9-8-12-24(29(37)32-4)20-28(36)26(18-23-13-15-25(35)16-14-23)34-30(38)27(31-3)19-22-10-6-5-7-11-22/h5-6,11-12,15,17,20,25-26,31-32,34,43H,7-10,13-14,16,18-19,21-24H2,1-4H3,(H2,40,50)(H,45,51)(H,46,52)(H4,41,42,44);5-7,10-11,13-16,21,24,26-27,31,33,35H,8-9,12,17-20H2,1-4H3,(H,32,37)(H,34,38)/t26-,31+,32-,34+;24-,26+,27+/m11/s1.

What are the key properties of (2R,5R)-N-[(4S)-4-[[(2S)-1-amino-1-oxo-6-(propan-2-ylamino)hexan-2-yl]carbamoyl]-2,7-dioxooctyl]-8-(diaminomethylideneamino)-5-methyl-2-(naphthalen-2-ylmethyl)-4-oxooctanamide;(2R,5S)-6-(4-hydroxyphenyl)-N-methyl-5-[[(2S)-2-(methylamino)-3-phenylpropanoyl]amino]-4-oxo-2-[4-(propan-2-ylamino)butyl]hexanamide?

(2R,5R)-N-[(4S)-4-[[(2S)-1-amino-1-oxo-6-(propan-2-ylamino)hexan-2-yl]carbamoyl]-2,7-dioxooctyl]-8-(diaminomethylideneamino)-5-methyl-2-(naphthalen-2-ylmethyl)-4-oxooctanamide;(2R,5S)-6-(4-hydroxyphenyl)-N-methyl-5-[[(2S)-2-(methylamino)-3-phenylpropanoyl]amino]-4-oxo-2-[4-(propan-2-ylamino)butyl]hexanamide has a molecular weight of 1246.65 g/mol, XLogP of 5.59, 43 rotatable bonds, 11 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,5R)-N-[(4S)-4-[[(2S)-1-amino-1-oxo-6-(propan-2-ylamino)hexan-2-yl]carbamoyl]-2,7-dioxooctyl]-8-(diaminomethylideneamino)-5-methyl-2-(naphthalen-2-ylmethyl)-4-oxooctanamide;(2R,5S)-6-(4-hydroxyphenyl)-N-methyl-5-[[(2S)-2-(methylamino)-3-phenylpropanoyl]amino]-4-oxo-2-[4-(propan-2-ylamino)butyl]hexanamide is sourced from PubChem (CID 160514000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).