N-[(2S)-4-amino-1-[[(2S,3R)-1-[[(2S)-4-amino-1-[[(3S,6S,9S,12S,15R,18S,21S)-9,18-bis(2-aminoethyl)-3-[(1R)-1-hydroxyethyl]-6-(hydroxymethyl)-12,15-bis(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]octanamide

C51H95N15O14 — CID 146181150

About N-[(2S)-4-amino-1-[[(2S,3R)-1-[[(2S)-4-amino-1-[[(3S,6S,9S,12S,15R,18S,21S)-9,18-bis(2-aminoethyl)-3-[(1R)-1-hydroxyethyl]-6-(hydroxymethyl)-12,15-bis(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]octanamide

N-[(2S)-4-amino-1-[[(2S,3R)-1-[[(2S)-4-amino-1-[[(3S,6S,9S,12S,15R,18S,21S)-9,18-bis(2-aminoethyl)-3-[(1R)-1-hydroxyethyl]-6-(hydroxymethyl)-12,15-bis(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]octanamide (PubChem CID 146181150) has the molecular formula C51H95N15O14 and a molecular weight of 1142.41 g/mol. Its IUPAC name is N-[(2S)-4-amino-1-[[(2S,3R)-1-[[(2S)-4-amino-1-[[(3S,6S,9S,12S,15R,18S,21S)-9,18-bis(2-aminoethyl)-3-[(1R)-1-hydroxyethyl]-6-(hydroxymethyl)-12,15-bis(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]octanamide.

Molecular Properties

• Compound Name: N-[(2S)-4-amino-1-[[(2S,3R)-1-[[(2S)-4-amino-1-[[(3S,6S,9S,12S,15R,18S,21S)-9,18-bis(2-aminoethyl)-3-[(1R)-1-hydroxyethyl]-6-(hydroxymethyl)-12,15-bis(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]octanamide
• PubChem CID: 146181150
• Molecular Formula: C51H95N15O14
• Molecular Weight: 1142.41 g/mol
• Exact Mass: 1141.72
• IUPAC Name: N-[(2S)-4-amino-1-[[(2S,3R)-1-[[(2S)-4-amino-1-[[(3S,6S,9S,12S,15R,18S,21S)-9,18-bis(2-aminoethyl)-3-[(1R)-1-hydroxyethyl]-6-(hydroxymethyl)-12,15-bis(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]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](CO)NC(=O)[C@H](CCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](CCN)NC1=O)[C@@H](C)O
• InChI: InChI=1S/C51H95N15O14/c1-8-9-10-11-12-13-39(70)57-31(14-19-52)46(75)66-41(30(7)69)51(80)61-34(17-22-55)42(71)60-35-18-23-56-50(79)40(29(6)68)65-49(78)38(26-67)64-44(73)33(16-21-54)59-47(76)36(24-27(2)3)63-48(77)37(25-28(4)5)62-43(72)32(15-20-53)58-45(35)74/h27-38,40-41,67-69H,8-26,52-55H2,1-7H3,(H,56,79)(H,57,70)(H,58,74)(H,59,76)(H,60,71)(H,61,80)(H,62,72)(H,63,77)(H,64,73)(H,65,78)(H,66,75)/t29-,30-,31+,32+,33+,34+,35+,36+,37-,38+,40+,41+/m1/s1
• InChIKey: PPFDXGIXUBAZAG-CSZMWTCDSA-N
• XLogP: -6.04
• TPSA: 484.87 Ų
• H-Bond Donors: 18
• H-Bond Acceptors: 18
• Rotatable Bonds: 28
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1142.41
LogP ≤ 5	-6.04
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-[[(3S,6S,9S,12S,15R,18S,21S)-9,18-bis(2-aminoethyl)-3-[(1R)-1-hydroxyethyl]-6-(hydroxymethyl)-12,15-bis(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]octanamide?

The IUPAC name of N-[(2S)-4-amino-1-[[(2S,3R)-1-[[(2S)-4-amino-1-[[(3S,6S,9S,12S,15R,18S,21S)-9,18-bis(2-aminoethyl)-3-[(1R)-1-hydroxyethyl]-6-(hydroxymethyl)-12,15-bis(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]octanamide (CID 146181150) is N-[(2S)-4-amino-1-[[(2S,3R)-1-[[(2S)-4-amino-1-[[(3S,6S,9S,12S,15R,18S,21S)-9,18-bis(2-aminoethyl)-3-[(1R)-1-hydroxyethyl]-6-(hydroxymethyl)-12,15-bis(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]octanamide.

What is the SMILES notation for N-[(2S)-4-amino-1-[[(2S,3R)-1-[[(2S)-4-amino-1-[[(3S,6S,9S,12S,15R,18S,21S)-9,18-bis(2-aminoethyl)-3-[(1R)-1-hydroxyethyl]-6-(hydroxymethyl)-12,15-bis(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]octanamide?

The canonical SMILES for N-[(2S)-4-amino-1-[[(2S,3R)-1-[[(2S)-4-amino-1-[[(3S,6S,9S,12S,15R,18S,21S)-9,18-bis(2-aminoethyl)-3-[(1R)-1-hydroxyethyl]-6-(hydroxymethyl)-12,15-bis(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]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](CO)NC(=O)[C@H](CCN)NC(=O)[C@H](CC(C)C)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-[[(3S,6S,9S,12S,15R,18S,21S)-9,18-bis(2-aminoethyl)-3-[(1R)-1-hydroxyethyl]-6-(hydroxymethyl)-12,15-bis(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]octanamide?

The InChIKey is PPFDXGIXUBAZAG-CSZMWTCDSA-N. The full InChI is InChI=1S/C51H95N15O14/c1-8-9-10-11-12-13-39(70)57-31(14-19-52)46(75)66-41(30(7)69)51(80)61-34(17-22-55)42(71)60-35-18-23-56-50(79)40(29(6)68)65-49(78)38(26-67)64-44(73)33(16-21-54)59-47(76)36(24-27(2)3)63-48(77)37(25-28(4)5)62-43(72)32(15-20-53)58-45(35)74/h27-38,40-41,67-69H,8-26,52-55H2,1-7H3,(H,56,79)(H,57,70)(H,58,74)(H,59,76)(H,60,71)(H,61,80)(H,62,72)(H,63,77)(H,64,73)(H,65,78)(H,66,75)/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-[[(3S,6S,9S,12S,15R,18S,21S)-9,18-bis(2-aminoethyl)-3-[(1R)-1-hydroxyethyl]-6-(hydroxymethyl)-12,15-bis(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]octanamide?

N-[(2S)-4-amino-1-[[(2S,3R)-1-[[(2S)-4-amino-1-[[(3S,6S,9S,12S,15R,18S,21S)-9,18-bis(2-aminoethyl)-3-[(1R)-1-hydroxyethyl]-6-(hydroxymethyl)-12,15-bis(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]octanamide has a molecular weight of 1142.41 g/mol, XLogP of -6.04, 28 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-[[(3S,6S,9S,12S,15R,18S,21S)-9,18-bis(2-aminoethyl)-3-[(1R)-1-hydroxyethyl]-6-(hydroxymethyl)-12,15-bis(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]octanamide is sourced from PubChem (CID 146181150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).