(2S)-N-[(3S)-5-amino-2-oxo-1-[(3S,6S,9S,12S,15R,20S,23S)-3,12,23-tris(2-aminoethyl)-20-(1-hydroxyethyl)-6,9-bis(2-methylpropyl)-2,5,8,11,14,19,22-heptaoxo-1,4,7,13,18-pentazacyclotricos-15-yl]pentan-3-yl]-5-hydroxy-2-(1-hydroxyethyl)-4-oxoundecanamide

About (2S)-N-[(3S)-5-amino-2-oxo-1-[(3S,6S,9S,12S,15R,20S,23S)-3,12,23-tris(2-aminoethyl)-20-(1-hydroxyethyl)-6,9-bis(2-methylpropyl)-2,5,8,11,14,19,22-heptaoxo-1,4,7,13,18-pentazacyclotricos-15-yl]pentan-3-yl]-5-hydroxy-2-(1-hydroxyethyl)-4-oxoundecanamide

(2S)-N-[(3S)-5-amino-2-oxo-1-[(3S,6S,9S,12S,15R,20S,23S)-3,12,23-tris(2-aminoethyl)-20-(1-hydroxyethyl)-6,9-bis(2-methylpropyl)-2,5,8,11,14,19,22-heptaoxo-1,4,7,13,18-pentazacyclotricos-15-yl]pentan-3-yl]-5-hydroxy-2-(1-hydroxyethyl)-4-oxoundecanamide (PubChem CID 147204109) has the molecular formula C52H94N10O13 and a molecular weight of 1067.38 g/mol. Its IUPAC name is (2S)-N-[(3S)-5-amino-2-oxo-1-[(3S,6S,9S,12S,15R,20S,23S)-3,12,23-tris(2-aminoethyl)-20-(1-hydroxyethyl)-6,9-bis(2-methylpropyl)-2,5,8,11,14,19,22-heptaoxo-1,4,7,13,18-pentazacyclotricos-15-yl]pentan-3-yl]-5-hydroxy-2-(1-hydroxyethyl)-4-oxoundecanamide.

Molecular Properties

Compound Name	(2S)-N-[(3S)-5-amino-2-oxo-1-[(3S,6S,9S,12S,15R,20S,23S)-3,12,23-tris(2-aminoethyl)-20-(1-hydroxyethyl)-6,9-bis(2-methylpropyl)-2,5,8,11,14,19,22-heptaoxo-1,4,7,13,18-pentazacyclotricos-15-yl]pentan-3-yl]-5-hydroxy-2-(1-hydroxyethyl)-4-oxoundecanamide
PubChem CID	147204109
Molecular Formula	C52H94N10O13
Molecular Weight	1067.38 g/mol
Exact Mass	1066.70
IUPAC Name	(2S)-N-[(3S)-5-amino-2-oxo-1-[(3S,6S,9S,12S,15R,20S,23S)-3,12,23-tris(2-aminoethyl)-20-(1-hydroxyethyl)-6,9-bis(2-methylpropyl)-2,5,8,11,14,19,22-heptaoxo-1,4,7,13,18-pentazacyclotricos-15-yl]pentan-3-yl]-5-hydroxy-2-(1-hydroxyethyl)-4-oxoundecanamide
SMILES	CCCCCCC(O)C(=O)C[C@H](C(=O)N[C@@H](CCN)C(=O)C[C@H]1CCNC(=O)[C@H](C(C)O)CC(=O)[C@H](CCN)NC(=O)[C@H](CCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CC(C)C)CC(=O)[C@H](CCN)NC1=O)C(C)O
InChI	InChI=1S/C52H94N10O13/c1-8-9-10-11-12-42(65)46(69)28-36(32(7)64)50(73)59-38(14-19-54)43(66)25-33-17-22-57-49(72)35(31(6)63)27-45(68)39(15-20-55)60-51(74)40(16-21-56)61-52(75)41(24-30(4)5)62-48(71)34(23-29(2)3)26-44(67)37(13-18-53)58-47(33)70/h29-42,63-65H,8-28,53-56H2,1-7H3,(H,57,72)(H,58,70)(H,59,73)(H,60,74)(H,61,75)(H,62,71)/t31?,32?,33-,34+,35+,36+,37+,38+,39+,40+,41+,42?/m1/s1
InChIKey	CDXNINRVBWBMRZ-JMNYYCMSSA-N
XLogP	-1.19
TPSA	407.65 Å²
H-Bond Donors	13
H-Bond Acceptors	17
Rotatable Bonds	27
Heavy Atoms	75
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1067.38
LogP ≤ 5	-1.19
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(3S)-5-amino-2-oxo-1-[(3S,6S,9S,12S,15R,20S,23S)-3,12,23-tris(2-aminoethyl)-20-(1-hydroxyethyl)-6,9-bis(2-methylpropyl)-2,5,8,11,14,19,22-heptaoxo-1,4,7,13,18-pentazacyclotricos-15-yl]pentan-3-yl]-5-hydroxy-2-(1-hydroxyethyl)-4-oxoundecanamide?

The IUPAC name of (2S)-N-[(3S)-5-amino-2-oxo-1-[(3S,6S,9S,12S,15R,20S,23S)-3,12,23-tris(2-aminoethyl)-20-(1-hydroxyethyl)-6,9-bis(2-methylpropyl)-2,5,8,11,14,19,22-heptaoxo-1,4,7,13,18-pentazacyclotricos-15-yl]pentan-3-yl]-5-hydroxy-2-(1-hydroxyethyl)-4-oxoundecanamide (CID 147204109) is (2S)-N-[(3S)-5-amino-2-oxo-1-[(3S,6S,9S,12S,15R,20S,23S)-3,12,23-tris(2-aminoethyl)-20-(1-hydroxyethyl)-6,9-bis(2-methylpropyl)-2,5,8,11,14,19,22-heptaoxo-1,4,7,13,18-pentazacyclotricos-15-yl]pentan-3-yl]-5-hydroxy-2-(1-hydroxyethyl)-4-oxoundecanamide.

What is the SMILES notation for (2S)-N-[(3S)-5-amino-2-oxo-1-[(3S,6S,9S,12S,15R,20S,23S)-3,12,23-tris(2-aminoethyl)-20-(1-hydroxyethyl)-6,9-bis(2-methylpropyl)-2,5,8,11,14,19,22-heptaoxo-1,4,7,13,18-pentazacyclotricos-15-yl]pentan-3-yl]-5-hydroxy-2-(1-hydroxyethyl)-4-oxoundecanamide?

The canonical SMILES for (2S)-N-[(3S)-5-amino-2-oxo-1-[(3S,6S,9S,12S,15R,20S,23S)-3,12,23-tris(2-aminoethyl)-20-(1-hydroxyethyl)-6,9-bis(2-methylpropyl)-2,5,8,11,14,19,22-heptaoxo-1,4,7,13,18-pentazacyclotricos-15-yl]pentan-3-yl]-5-hydroxy-2-(1-hydroxyethyl)-4-oxoundecanamide is CCCCCCC(O)C(=O)C[C@H](C(=O)N[C@@H](CCN)C(=O)C[C@H]1CCNC(=O)[C@H](C(C)O)CC(=O)[C@H](CCN)NC(=O)[C@H](CCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CC(C)C)CC(=O)[C@H](CCN)NC1=O)C(C)O.

What is the InChIKey of (2S)-N-[(3S)-5-amino-2-oxo-1-[(3S,6S,9S,12S,15R,20S,23S)-3,12,23-tris(2-aminoethyl)-20-(1-hydroxyethyl)-6,9-bis(2-methylpropyl)-2,5,8,11,14,19,22-heptaoxo-1,4,7,13,18-pentazacyclotricos-15-yl]pentan-3-yl]-5-hydroxy-2-(1-hydroxyethyl)-4-oxoundecanamide?

The InChIKey is CDXNINRVBWBMRZ-JMNYYCMSSA-N. The full InChI is InChI=1S/C52H94N10O13/c1-8-9-10-11-12-42(65)46(69)28-36(32(7)64)50(73)59-38(14-19-54)43(66)25-33-17-22-57-49(72)35(31(6)63)27-45(68)39(15-20-55)60-51(74)40(16-21-56)61-52(75)41(24-30(4)5)62-48(71)34(23-29(2)3)26-44(67)37(13-18-53)58-47(33)70/h29-42,63-65H,8-28,53-56H2,1-7H3,(H,57,72)(H,58,70)(H,59,73)(H,60,74)(H,61,75)(H,62,71)/t31?,32?,33-,34+,35+,36+,37+,38+,39+,40+,41+,42?/m1/s1.

What are the key properties of (2S)-N-[(3S)-5-amino-2-oxo-1-[(3S,6S,9S,12S,15R,20S,23S)-3,12,23-tris(2-aminoethyl)-20-(1-hydroxyethyl)-6,9-bis(2-methylpropyl)-2,5,8,11,14,19,22-heptaoxo-1,4,7,13,18-pentazacyclotricos-15-yl]pentan-3-yl]-5-hydroxy-2-(1-hydroxyethyl)-4-oxoundecanamide?

Where does this data come from?

All data for (2S)-N-[(3S)-5-amino-2-oxo-1-[(3S,6S,9S,12S,15R,20S,23S)-3,12,23-tris(2-aminoethyl)-20-(1-hydroxyethyl)-6,9-bis(2-methylpropyl)-2,5,8,11,14,19,22-heptaoxo-1,4,7,13,18-pentazacyclotricos-15-yl]pentan-3-yl]-5-hydroxy-2-(1-hydroxyethyl)-4-oxoundecanamide is sourced from PubChem (CID 147204109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).