(3R)-N-[(2R)-4-amino-1-[[(3S,6S,9S,12S,15R,18S,21S)-6,9-bis(2-aminoethyl)-15-benzyl-18-[3-(diaminomethylideneamino)propyl]-3,12-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]-3-hydroxydecanamide

C53H93N15O10 — CID 166983337

About (3R)-N-[(2R)-4-amino-1-[[(3S,6S,9S,12S,15R,18S,21S)-6,9-bis(2-aminoethyl)-15-benzyl-18-[3-(diaminomethylideneamino)propyl]-3,12-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]-3-hydroxydecanamide

(3R)-N-[(2R)-4-amino-1-[[(3S,6S,9S,12S,15R,18S,21S)-6,9-bis(2-aminoethyl)-15-benzyl-18-[3-(diaminomethylideneamino)propyl]-3,12-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]-3-hydroxydecanamide (PubChem CID 166983337) has the molecular formula C53H93N15O10 and a molecular weight of 1100.42 g/mol. Its IUPAC name is (3R)-N-[(2R)-4-amino-1-[[(3S,6S,9S,12S,15R,18S,21S)-6,9-bis(2-aminoethyl)-15-benzyl-18-[3-(diaminomethylideneamino)propyl]-3,12-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]-3-hydroxydecanamide.

Molecular Properties

• Compound Name: (3R)-N-[(2R)-4-amino-1-[[(3S,6S,9S,12S,15R,18S,21S)-6,9-bis(2-aminoethyl)-15-benzyl-18-[3-(diaminomethylideneamino)propyl]-3,12-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]-3-hydroxydecanamide
• PubChem CID: 166983337
• Molecular Formula: C53H93N15O10
• Molecular Weight: 1100.42 g/mol
• Exact Mass: 1099.72
• IUPAC Name: (3R)-N-[(2R)-4-amino-1-[[(3S,6S,9S,12S,15R,18S,21S)-6,9-bis(2-aminoethyl)-15-benzyl-18-[3-(diaminomethylideneamino)propyl]-3,12-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]-3-hydroxydecanamide
• SMILES: CCCCCCC[C@@H](O)CC(=O)N[C@H](CCN)C(=O)N[C@H]1CCNC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCN)NC(=O)[C@H](CCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CCCN=C(N)N)NC1=O
• InChI: InChI=1S/C53H93N15O10/c1-6-7-8-9-13-17-35(69)31-44(70)61-37(19-23-54)47(73)65-40-22-27-59-45(71)41(28-32(2)3)66-49(75)39(21-25-56)63-48(74)38(20-24-55)64-51(77)42(29-33(4)5)67-52(78)43(30-34-15-11-10-12-16-34)68-46(72)36(62-50(40)76)18-14-26-60-53(57)58/h10-12,15-16,32-33,35-43,69H,6-9,13-14,17-31,54-56H2,1-5H3,(H,59,71)(H,61,70)(H,62,76)(H,63,74)(H,64,77)(H,65,73)(H,66,75)(H,67,78)(H,68,72)(H4,57,58,60)/t35-,36+,37-,38+,39+,40+,41+,42+,43-/m1/s1
• InChIKey: DRDFFDAXJUOCFA-RAPSROKJSA-N
• XLogP: -2.07
• TPSA: 424.59 Ų
• H-Bond Donors: 15
• H-Bond Acceptors: 14
• Rotatable Bonds: 27
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1100.42
LogP ≤ 5	-2.07
H-Bond Donors ≤ 5	15
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 (3R)-N-[(2R)-4-amino-1-[[(3S,6S,9S,12S,15R,18S,21S)-6,9-bis(2-aminoethyl)-15-benzyl-18-[3-(diaminomethylideneamino)propyl]-3,12-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]-3-hydroxydecanamide?

The IUPAC name of (3R)-N-[(2R)-4-amino-1-[[(3S,6S,9S,12S,15R,18S,21S)-6,9-bis(2-aminoethyl)-15-benzyl-18-[3-(diaminomethylideneamino)propyl]-3,12-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]-3-hydroxydecanamide (CID 166983337) is (3R)-N-[(2R)-4-amino-1-[[(3S,6S,9S,12S,15R,18S,21S)-6,9-bis(2-aminoethyl)-15-benzyl-18-[3-(diaminomethylideneamino)propyl]-3,12-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]-3-hydroxydecanamide.

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

The canonical SMILES for (3R)-N-[(2R)-4-amino-1-[[(3S,6S,9S,12S,15R,18S,21S)-6,9-bis(2-aminoethyl)-15-benzyl-18-[3-(diaminomethylideneamino)propyl]-3,12-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]-3-hydroxydecanamide is CCCCCCC[C@@H](O)CC(=O)N[C@H](CCN)C(=O)N[C@H]1CCNC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCN)NC(=O)[C@H](CCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CCCN=C(N)N)NC1=O.

What is the InChIKey of (3R)-N-[(2R)-4-amino-1-[[(3S,6S,9S,12S,15R,18S,21S)-6,9-bis(2-aminoethyl)-15-benzyl-18-[3-(diaminomethylideneamino)propyl]-3,12-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]-3-hydroxydecanamide?

The InChIKey is DRDFFDAXJUOCFA-RAPSROKJSA-N. The full InChI is InChI=1S/C53H93N15O10/c1-6-7-8-9-13-17-35(69)31-44(70)61-37(19-23-54)47(73)65-40-22-27-59-45(71)41(28-32(2)3)66-49(75)39(21-25-56)63-48(74)38(20-24-55)64-51(77)42(29-33(4)5)67-52(78)43(30-34-15-11-10-12-16-34)68-46(72)36(62-50(40)76)18-14-26-60-53(57)58/h10-12,15-16,32-33,35-43,69H,6-9,13-14,17-31,54-56H2,1-5H3,(H,59,71)(H,61,70)(H,62,76)(H,63,74)(H,64,77)(H,65,73)(H,66,75)(H,67,78)(H,68,72)(H4,57,58,60)/t35-,36+,37-,38+,39+,40+,41+,42+,43-/m1/s1.

What are the key properties of (3R)-N-[(2R)-4-amino-1-[[(3S,6S,9S,12S,15R,18S,21S)-6,9-bis(2-aminoethyl)-15-benzyl-18-[3-(diaminomethylideneamino)propyl]-3,12-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]-3-hydroxydecanamide?

(3R)-N-[(2R)-4-amino-1-[[(3S,6S,9S,12S,15R,18S,21S)-6,9-bis(2-aminoethyl)-15-benzyl-18-[3-(diaminomethylideneamino)propyl]-3,12-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]-3-hydroxydecanamide has a molecular weight of 1100.42 g/mol, XLogP of -2.07, 27 rotatable bonds, 15 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-N-[(2R)-4-amino-1-[[(3S,6S,9S,12S,15R,18S,21S)-6,9-bis(2-aminoethyl)-15-benzyl-18-[3-(diaminomethylideneamino)propyl]-3,12-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]-3-hydroxydecanamide is sourced from PubChem (CID 166983337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).