(6S)-N-[(2S)-4-amino-1-[[(2S,3R)-1-[[(2S)-4-amino-1-[[(3S,6S,9S,12S,15R,18S,21S)-6,18-bis(2-aminoethyl)-15-[(4-aminophenyl)methyl]-9-(3-aminopropyl)-3-[(1R)-1-hydroxyethyl]-12-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]amino]-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]-6-methyloctanamide

C57H101N17O13 — CID 146181088

About (6S)-N-[(2S)-4-amino-1-[[(2S,3R)-1-[[(2S)-4-amino-1-[[(3S,6S,9S,12S,15R,18S,21S)-6,18-bis(2-aminoethyl)-15-[(4-aminophenyl)methyl]-9-(3-aminopropyl)-3-[(1R)-1-hydroxyethyl]-12-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]amino]-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]-6-methyloctanamide

(6S)-N-[(2S)-4-amino-1-[[(2S,3R)-1-[[(2S)-4-amino-1-[[(3S,6S,9S,12S,15R,18S,21S)-6,18-bis(2-aminoethyl)-15-[(4-aminophenyl)methyl]-9-(3-aminopropyl)-3-[(1R)-1-hydroxyethyl]-12-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]amino]-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]-6-methyloctanamide (PubChem CID 146181088) has the molecular formula C57H101N17O13 and a molecular weight of 1232.54 g/mol. Its IUPAC name is (6S)-N-[(2S)-4-amino-1-[[(2S,3R)-1-[[(2S)-4-amino-1-[[(3S,6S,9S,12S,15R,18S,21S)-6,18-bis(2-aminoethyl)-15-[(4-aminophenyl)methyl]-9-(3-aminopropyl)-3-[(1R)-1-hydroxyethyl]-12-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]amino]-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]-6-methyloctanamide.

Molecular Properties

• Compound Name: (6S)-N-[(2S)-4-amino-1-[[(2S,3R)-1-[[(2S)-4-amino-1-[[(3S,6S,9S,12S,15R,18S,21S)-6,18-bis(2-aminoethyl)-15-[(4-aminophenyl)methyl]-9-(3-aminopropyl)-3-[(1R)-1-hydroxyethyl]-12-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]amino]-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]-6-methyloctanamide
• PubChem CID: 146181088
• Molecular Formula: C57H101N17O13
• Molecular Weight: 1232.54 g/mol
• Exact Mass: 1231.78
• IUPAC Name: (6S)-N-[(2S)-4-amino-1-[[(2S,3R)-1-[[(2S)-4-amino-1-[[(3S,6S,9S,12S,15R,18S,21S)-6,18-bis(2-aminoethyl)-15-[(4-aminophenyl)methyl]-9-(3-aminopropyl)-3-[(1R)-1-hydroxyethyl]-12-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]amino]-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]-6-methyloctanamide
• SMILES: CC[C@H](C)CCCCC(=O)N[C@@H](CCN)C(=O)N[C@H](C(=O)N[C@@H](CCN)C(=O)N[C@H]1CCNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCN)NC(=O)[C@H](CCCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc2ccc(N)cc2)NC(=O)[C@H](CCN)NC1=O)[C@@H](C)O
• InChI: InChI=1S/C57H101N17O13/c1-7-32(4)11-8-9-13-45(77)65-38(18-24-59)52(82)74-47(34(6)76)57(87)70-40(20-26-61)49(79)69-42-22-28-64-56(86)46(33(5)75)73-53(83)41(21-27-62)68-48(78)37(12-10-23-58)66-54(84)43(29-31(2)3)71-55(85)44(30-35-14-16-36(63)17-15-35)72-50(80)39(19-25-60)67-51(42)81/h14-17,31-34,37-44,46-47,75-76H,7-13,18-30,58-63H2,1-6H3,(H,64,86)(H,65,77)(H,66,84)(H,67,81)(H,68,78)(H,69,79)(H,70,87)(H,71,85)(H,72,80)(H,73,83)(H,74,82)/t32-,33+,34+,37-,38-,39-,40-,41-,42-,43-,44+,46-,47-/m0/s1
• InChIKey: WWSVJLVWACXSBT-HRFYDAQSSA-N
• XLogP: -5.27
• TPSA: 516.68 Ų
• H-Bond Donors: 19
• H-Bond Acceptors: 19
• Rotatable Bonds: 30
• Heavy Atoms: 87
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1232.54
LogP ≤ 5	-5.27
H-Bond Donors ≤ 5	19
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (6S)-N-[(2S)-4-amino-1-[[(2S,3R)-1-[[(2S)-4-amino-1-[[(3S,6S,9S,12S,15R,18S,21S)-6,18-bis(2-aminoethyl)-15-[(4-aminophenyl)methyl]-9-(3-aminopropyl)-3-[(1R)-1-hydroxyethyl]-12-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]amino]-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]-6-methyloctanamide?

The IUPAC name of (6S)-N-[(2S)-4-amino-1-[[(2S,3R)-1-[[(2S)-4-amino-1-[[(3S,6S,9S,12S,15R,18S,21S)-6,18-bis(2-aminoethyl)-15-[(4-aminophenyl)methyl]-9-(3-aminopropyl)-3-[(1R)-1-hydroxyethyl]-12-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]amino]-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]-6-methyloctanamide (CID 146181088) is (6S)-N-[(2S)-4-amino-1-[[(2S,3R)-1-[[(2S)-4-amino-1-[[(3S,6S,9S,12S,15R,18S,21S)-6,18-bis(2-aminoethyl)-15-[(4-aminophenyl)methyl]-9-(3-aminopropyl)-3-[(1R)-1-hydroxyethyl]-12-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]amino]-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]-6-methyloctanamide.

What is the SMILES notation for (6S)-N-[(2S)-4-amino-1-[[(2S,3R)-1-[[(2S)-4-amino-1-[[(3S,6S,9S,12S,15R,18S,21S)-6,18-bis(2-aminoethyl)-15-[(4-aminophenyl)methyl]-9-(3-aminopropyl)-3-[(1R)-1-hydroxyethyl]-12-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]amino]-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]-6-methyloctanamide?

The canonical SMILES for (6S)-N-[(2S)-4-amino-1-[[(2S,3R)-1-[[(2S)-4-amino-1-[[(3S,6S,9S,12S,15R,18S,21S)-6,18-bis(2-aminoethyl)-15-[(4-aminophenyl)methyl]-9-(3-aminopropyl)-3-[(1R)-1-hydroxyethyl]-12-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]amino]-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]-6-methyloctanamide is CC[C@H](C)CCCCC(=O)N[C@@H](CCN)C(=O)N[C@H](C(=O)N[C@@H](CCN)C(=O)N[C@H]1CCNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCN)NC(=O)[C@H](CCCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc2ccc(N)cc2)NC(=O)[C@H](CCN)NC1=O)[C@@H](C)O.

What is the InChIKey of (6S)-N-[(2S)-4-amino-1-[[(2S,3R)-1-[[(2S)-4-amino-1-[[(3S,6S,9S,12S,15R,18S,21S)-6,18-bis(2-aminoethyl)-15-[(4-aminophenyl)methyl]-9-(3-aminopropyl)-3-[(1R)-1-hydroxyethyl]-12-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]amino]-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]-6-methyloctanamide?

The InChIKey is WWSVJLVWACXSBT-HRFYDAQSSA-N. The full InChI is InChI=1S/C57H101N17O13/c1-7-32(4)11-8-9-13-45(77)65-38(18-24-59)52(82)74-47(34(6)76)57(87)70-40(20-26-61)49(79)69-42-22-28-64-56(86)46(33(5)75)73-53(83)41(21-27-62)68-48(78)37(12-10-23-58)66-54(84)43(29-31(2)3)71-55(85)44(30-35-14-16-36(63)17-15-35)72-50(80)39(19-25-60)67-51(42)81/h14-17,31-34,37-44,46-47,75-76H,7-13,18-30,58-63H2,1-6H3,(H,64,86)(H,65,77)(H,66,84)(H,67,81)(H,68,78)(H,69,79)(H,70,87)(H,71,85)(H,72,80)(H,73,83)(H,74,82)/t32-,33+,34+,37-,38-,39-,40-,41-,42-,43-,44+,46-,47-/m0/s1.

What are the key properties of (6S)-N-[(2S)-4-amino-1-[[(2S,3R)-1-[[(2S)-4-amino-1-[[(3S,6S,9S,12S,15R,18S,21S)-6,18-bis(2-aminoethyl)-15-[(4-aminophenyl)methyl]-9-(3-aminopropyl)-3-[(1R)-1-hydroxyethyl]-12-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]amino]-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]-6-methyloctanamide?

(6S)-N-[(2S)-4-amino-1-[[(2S,3R)-1-[[(2S)-4-amino-1-[[(3S,6S,9S,12S,15R,18S,21S)-6,18-bis(2-aminoethyl)-15-[(4-aminophenyl)methyl]-9-(3-aminopropyl)-3-[(1R)-1-hydroxyethyl]-12-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]amino]-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]-6-methyloctanamide has a molecular weight of 1232.54 g/mol, XLogP of -5.27, 30 rotatable bonds, 19 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for (6S)-N-[(2S)-4-amino-1-[[(2S,3R)-1-[[(2S)-4-amino-1-[[(3S,6S,9S,12S,15R,18S,21S)-6,18-bis(2-aminoethyl)-15-[(4-aminophenyl)methyl]-9-(3-aminopropyl)-3-[(1R)-1-hydroxyethyl]-12-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]amino]-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]-6-methyloctanamide is sourced from PubChem (CID 146181088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).