N-[(2S)-4-amino-1-[[(2S,3R)-1-[[(2S)-4-amino-1-oxo-1-[[(3S,6S,9S,12S,15R,18S,21S)-6,9,18-tris(2-aminoethyl)-3-[(1R)-1-hydroxyethyl]-15-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-12-propyl-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]amino]butan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]octanamide

C51H96N16O13 — CID 146181123

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

N-[(2S)-4-amino-1-[[(2S,3R)-1-[[(2S)-4-amino-1-oxo-1-[[(3S,6S,9S,12S,15R,18S,21S)-6,9,18-tris(2-aminoethyl)-3-[(1R)-1-hydroxyethyl]-15-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-12-propyl-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]amino]butan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]octanamide (PubChem CID 146181123) has the molecular formula C51H96N16O13 and a molecular weight of 1141.43 g/mol. Its IUPAC name is N-[(2S)-4-amino-1-[[(2S,3R)-1-[[(2S)-4-amino-1-oxo-1-[[(3S,6S,9S,12S,15R,18S,21S)-6,9,18-tris(2-aminoethyl)-3-[(1R)-1-hydroxyethyl]-15-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-12-propyl-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]amino]butan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]octanamide.

Molecular Properties

• Compound Name: N-[(2S)-4-amino-1-[[(2S,3R)-1-[[(2S)-4-amino-1-oxo-1-[[(3S,6S,9S,12S,15R,18S,21S)-6,9,18-tris(2-aminoethyl)-3-[(1R)-1-hydroxyethyl]-15-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-12-propyl-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]amino]butan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]octanamide
• PubChem CID: 146181123
• Molecular Formula: C51H96N16O13
• Molecular Weight: 1141.43 g/mol
• Exact Mass: 1140.73
• IUPAC Name: N-[(2S)-4-amino-1-[[(2S,3R)-1-[[(2S)-4-amino-1-oxo-1-[[(3S,6S,9S,12S,15R,18S,21S)-6,9,18-tris(2-aminoethyl)-3-[(1R)-1-hydroxyethyl]-15-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-12-propyl-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]amino]butan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]octanamide
• SMILES: CCCCCCCC(=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](CCN)NC(=O)[C@H](CCC)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](CCN)NC1=O)[C@@H](C)O
• InChI: InChI=1S/C51H96N16O13/c1-7-9-10-11-12-14-39(70)58-32(15-21-52)47(76)67-41(30(6)69)51(80)64-35(18-24-55)44(73)63-37-20-26-57-50(79)40(29(5)68)66-48(77)36(19-25-56)62-43(72)33(16-22-53)60-42(71)31(13-8-2)59-49(78)38(27-28(3)4)65-45(74)34(17-23-54)61-46(37)75/h28-38,40-41,68-69H,7-27,52-56H2,1-6H3,(H,57,79)(H,58,70)(H,59,78)(H,60,71)(H,61,75)(H,62,72)(H,63,73)(H,64,80)(H,65,74)(H,66,77)(H,67,76)/t29-,30-,31+,32+,33+,34+,35+,36+,37+,38-,40+,41+/m1/s1
• InChIKey: WSMZQJDTWFGTTJ-XGYPAUMQSA-N
• XLogP: -5.93
• TPSA: 490.66 Ų
• H-Bond Donors: 18
• H-Bond Acceptors: 18
• Rotatable Bonds: 29
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1141.43
LogP ≤ 5	-5.93
H-Bond Donors ≤ 5	18
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of N-[(2S)-4-amino-1-[[(2S,3R)-1-[[(2S)-4-amino-1-oxo-1-[[(3S,6S,9S,12S,15R,18S,21S)-6,9,18-tris(2-aminoethyl)-3-[(1R)-1-hydroxyethyl]-15-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-12-propyl-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]amino]butan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]octanamide (CID 146181123) is N-[(2S)-4-amino-1-[[(2S,3R)-1-[[(2S)-4-amino-1-oxo-1-[[(3S,6S,9S,12S,15R,18S,21S)-6,9,18-tris(2-aminoethyl)-3-[(1R)-1-hydroxyethyl]-15-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-12-propyl-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]amino]butan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]octanamide.

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

The canonical SMILES for N-[(2S)-4-amino-1-[[(2S,3R)-1-[[(2S)-4-amino-1-oxo-1-[[(3S,6S,9S,12S,15R,18S,21S)-6,9,18-tris(2-aminoethyl)-3-[(1R)-1-hydroxyethyl]-15-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-12-propyl-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]amino]butan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]octanamide is CCCCCCCC(=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](CCN)NC(=O)[C@H](CCC)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](CCN)NC1=O)[C@@H](C)O.

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

The InChIKey is WSMZQJDTWFGTTJ-XGYPAUMQSA-N. The full InChI is InChI=1S/C51H96N16O13/c1-7-9-10-11-12-14-39(70)58-32(15-21-52)47(76)67-41(30(6)69)51(80)64-35(18-24-55)44(73)63-37-20-26-57-50(79)40(29(5)68)66-48(77)36(19-25-56)62-43(72)33(16-22-53)60-42(71)31(13-8-2)59-49(78)38(27-28(3)4)65-45(74)34(17-23-54)61-46(37)75/h28-38,40-41,68-69H,7-27,52-56H2,1-6H3,(H,57,79)(H,58,70)(H,59,78)(H,60,71)(H,61,75)(H,62,72)(H,63,73)(H,64,80)(H,65,74)(H,66,77)(H,67,76)/t29-,30-,31+,32+,33+,34+,35+,36+,37+,38-,40+,41+/m1/s1.

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

N-[(2S)-4-amino-1-[[(2S,3R)-1-[[(2S)-4-amino-1-oxo-1-[[(3S,6S,9S,12S,15R,18S,21S)-6,9,18-tris(2-aminoethyl)-3-[(1R)-1-hydroxyethyl]-15-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-12-propyl-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]amino]butan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]octanamide has a molecular weight of 1141.43 g/mol, XLogP of -5.93, 29 rotatable bonds, 18 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-4-amino-1-[[(2S,3R)-1-[[(2S)-4-amino-1-oxo-1-[[(3S,6S,9S,12S,15R,18S,21S)-6,9,18-tris(2-aminoethyl)-3-[(1R)-1-hydroxyethyl]-15-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-12-propyl-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]amino]butan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]octanamide is sourced from PubChem (CID 146181123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).