(3R)-N-[(2S)-1-[[(3S,6S,9S,12S,15R,18E,21S)-9-(2-aminoethyl)-18-(2-aminoethylidene)-15-benzyl-3-[(1R)-1-hydroxyethyl]-12-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-6-propyl-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]amino]-1-oxo-3-(2H-tetrazol-5-yl)propan-2-yl]-2-[[(2S)-2,4-diaminobutanoyl]amino]-3-hydroxybutanamide

C48H78N18O12 — CID 145435285

About (3R)-N-[(2S)-1-[[(3S,6S,9S,12S,15R,18E,21S)-9-(2-aminoethyl)-18-(2-aminoethylidene)-15-benzyl-3-[(1R)-1-hydroxyethyl]-12-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-6-propyl-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]amino]-1-oxo-3-(2H-tetrazol-5-yl)propan-2-yl]-2-[[(2S)-2,4-diaminobutanoyl]amino]-3-hydroxybutanamide

(3R)-N-[(2S)-1-[[(3S,6S,9S,12S,15R,18E,21S)-9-(2-aminoethyl)-18-(2-aminoethylidene)-15-benzyl-3-[(1R)-1-hydroxyethyl]-12-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-6-propyl-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]amino]-1-oxo-3-(2H-tetrazol-5-yl)propan-2-yl]-2-[[(2S)-2,4-diaminobutanoyl]amino]-3-hydroxybutanamide (PubChem CID 145435285) has the molecular formula C48H78N18O12 and a molecular weight of 1099.27 g/mol. Its IUPAC name is (3R)-N-[(2S)-1-[[(3S,6S,9S,12S,15R,18E,21S)-9-(2-aminoethyl)-18-(2-aminoethylidene)-15-benzyl-3-[(1R)-1-hydroxyethyl]-12-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-6-propyl-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]amino]-1-oxo-3-(2H-tetrazol-5-yl)propan-2-yl]-2-[[(2S)-2,4-diaminobutanoyl]amino]-3-hydroxybutanamide.

Molecular Properties

• Compound Name: (3R)-N-[(2S)-1-[[(3S,6S,9S,12S,15R,18E,21S)-9-(2-aminoethyl)-18-(2-aminoethylidene)-15-benzyl-3-[(1R)-1-hydroxyethyl]-12-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-6-propyl-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]amino]-1-oxo-3-(2H-tetrazol-5-yl)propan-2-yl]-2-[[(2S)-2,4-diaminobutanoyl]amino]-3-hydroxybutanamide
• PubChem CID: 145435285
• Molecular Formula: C48H78N18O12
• Molecular Weight: 1099.27 g/mol
• Exact Mass: 1098.60
• IUPAC Name: (3R)-N-[(2S)-1-[[(3S,6S,9S,12S,15R,18E,21S)-9-(2-aminoethyl)-18-(2-aminoethylidene)-15-benzyl-3-[(1R)-1-hydroxyethyl]-12-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-6-propyl-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]amino]-1-oxo-3-(2H-tetrazol-5-yl)propan-2-yl]-2-[[(2S)-2,4-diaminobutanoyl]amino]-3-hydroxybutanamide
• SMILES: CCC[C@@H]1NC(=O)[C@H](CCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc2ccccc2)NC(=O)/C(=C\CN)NC(=O)[C@@H](NC(=O)[C@H](Cc2nn[nH]n2)NC(=O)C(NC(=O)[C@@H](N)CCN)[C@@H](C)O)CCNC(=O)[C@H]([C@@H](C)O)NC1=O
• InChI: InChI=1S/C48H78N18O12/c1-6-10-29-43(73)62-37(25(4)67)47(77)53-20-16-32(57-46(76)35(23-36-63-65-66-64-36)60-48(78)38(26(5)68)61-39(69)28(52)13-17-49)42(72)55-31(15-19-51)41(71)59-34(22-27-11-8-7-9-12-27)45(75)58-33(21-24(2)3)44(74)56-30(14-18-50)40(70)54-29/h7-9,11-12,15,24-26,28-30,32-35,37-38,67-68H,6,10,13-14,16-23,49-52H2,1-5H3,(H,53,77)(H,54,70)(H,55,72)(H,56,74)(H,57,76)(H,58,75)(H,59,71)(H,60,78)(H,61,69)(H,62,73)(H,63,64,65,66)/b31-15+/t25-,26-,28+,29+,30+,32+,33+,34-,35+,37+,38?/m1/s1
• InChIKey: SVDWGQGKZHZLQA-NJRQERDPSA-N
• XLogP: -7.03
• TPSA: 490.00 Ų
• H-Bond Donors: 17
• H-Bond Acceptors: 19
• Rotatable Bonds: 21
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1099.27
LogP ≤ 5	-7.03
H-Bond Donors ≤ 5	17
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3R)-N-[(2S)-1-[[(3S,6S,9S,12S,15R,18E,21S)-9-(2-aminoethyl)-18-(2-aminoethylidene)-15-benzyl-3-[(1R)-1-hydroxyethyl]-12-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-6-propyl-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]amino]-1-oxo-3-(2H-tetrazol-5-yl)propan-2-yl]-2-[[(2S)-2,4-diaminobutanoyl]amino]-3-hydroxybutanamide?

The IUPAC name of (3R)-N-[(2S)-1-[[(3S,6S,9S,12S,15R,18E,21S)-9-(2-aminoethyl)-18-(2-aminoethylidene)-15-benzyl-3-[(1R)-1-hydroxyethyl]-12-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-6-propyl-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]amino]-1-oxo-3-(2H-tetrazol-5-yl)propan-2-yl]-2-[[(2S)-2,4-diaminobutanoyl]amino]-3-hydroxybutanamide (CID 145435285) is (3R)-N-[(2S)-1-[[(3S,6S,9S,12S,15R,18E,21S)-9-(2-aminoethyl)-18-(2-aminoethylidene)-15-benzyl-3-[(1R)-1-hydroxyethyl]-12-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-6-propyl-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]amino]-1-oxo-3-(2H-tetrazol-5-yl)propan-2-yl]-2-[[(2S)-2,4-diaminobutanoyl]amino]-3-hydroxybutanamide.

What is the SMILES notation for (3R)-N-[(2S)-1-[[(3S,6S,9S,12S,15R,18E,21S)-9-(2-aminoethyl)-18-(2-aminoethylidene)-15-benzyl-3-[(1R)-1-hydroxyethyl]-12-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-6-propyl-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]amino]-1-oxo-3-(2H-tetrazol-5-yl)propan-2-yl]-2-[[(2S)-2,4-diaminobutanoyl]amino]-3-hydroxybutanamide?

The canonical SMILES for (3R)-N-[(2S)-1-[[(3S,6S,9S,12S,15R,18E,21S)-9-(2-aminoethyl)-18-(2-aminoethylidene)-15-benzyl-3-[(1R)-1-hydroxyethyl]-12-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-6-propyl-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]amino]-1-oxo-3-(2H-tetrazol-5-yl)propan-2-yl]-2-[[(2S)-2,4-diaminobutanoyl]amino]-3-hydroxybutanamide is CCC[C@@H]1NC(=O)[C@H](CCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc2ccccc2)NC(=O)/C(=C\CN)NC(=O)[C@@H](NC(=O)[C@H](Cc2nn[nH]n2)NC(=O)C(NC(=O)[C@@H](N)CCN)[C@@H](C)O)CCNC(=O)[C@H]([C@@H](C)O)NC1=O.

What is the InChIKey of (3R)-N-[(2S)-1-[[(3S,6S,9S,12S,15R,18E,21S)-9-(2-aminoethyl)-18-(2-aminoethylidene)-15-benzyl-3-[(1R)-1-hydroxyethyl]-12-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-6-propyl-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]amino]-1-oxo-3-(2H-tetrazol-5-yl)propan-2-yl]-2-[[(2S)-2,4-diaminobutanoyl]amino]-3-hydroxybutanamide?

The InChIKey is SVDWGQGKZHZLQA-NJRQERDPSA-N. The full InChI is InChI=1S/C48H78N18O12/c1-6-10-29-43(73)62-37(25(4)67)47(77)53-20-16-32(57-46(76)35(23-36-63-65-66-64-36)60-48(78)38(26(5)68)61-39(69)28(52)13-17-49)42(72)55-31(15-19-51)41(71)59-34(22-27-11-8-7-9-12-27)45(75)58-33(21-24(2)3)44(74)56-30(14-18-50)40(70)54-29/h7-9,11-12,15,24-26,28-30,32-35,37-38,67-68H,6,10,13-14,16-23,49-52H2,1-5H3,(H,53,77)(H,54,70)(H,55,72)(H,56,74)(H,57,76)(H,58,75)(H,59,71)(H,60,78)(H,61,69)(H,62,73)(H,63,64,65,66)/b31-15+/t25-,26-,28+,29+,30+,32+,33+,34-,35+,37+,38?/m1/s1.

What are the key properties of (3R)-N-[(2S)-1-[[(3S,6S,9S,12S,15R,18E,21S)-9-(2-aminoethyl)-18-(2-aminoethylidene)-15-benzyl-3-[(1R)-1-hydroxyethyl]-12-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-6-propyl-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]amino]-1-oxo-3-(2H-tetrazol-5-yl)propan-2-yl]-2-[[(2S)-2,4-diaminobutanoyl]amino]-3-hydroxybutanamide?

(3R)-N-[(2S)-1-[[(3S,6S,9S,12S,15R,18E,21S)-9-(2-aminoethyl)-18-(2-aminoethylidene)-15-benzyl-3-[(1R)-1-hydroxyethyl]-12-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-6-propyl-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]amino]-1-oxo-3-(2H-tetrazol-5-yl)propan-2-yl]-2-[[(2S)-2,4-diaminobutanoyl]amino]-3-hydroxybutanamide has a molecular weight of 1099.27 g/mol, XLogP of -7.03, 21 rotatable bonds, 17 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-N-[(2S)-1-[[(3S,6S,9S,12S,15R,18E,21S)-9-(2-aminoethyl)-18-(2-aminoethylidene)-15-benzyl-3-[(1R)-1-hydroxyethyl]-12-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-6-propyl-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]amino]-1-oxo-3-(2H-tetrazol-5-yl)propan-2-yl]-2-[[(2S)-2,4-diaminobutanoyl]amino]-3-hydroxybutanamide is sourced from PubChem (CID 145435285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).