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

C58H88N16O14S — CID 71735021

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

(2S,3R)-N-[(2S)-3-amino-1-oxo-1-[[(3S,6S,9S,12S,15R,18S,21S)-6,9,18-tris(2-aminoethyl)-15-benzyl-3-[(1R)-1-hydroxyethyl]-12-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]amino]propan-2-yl]-2-[[(2S)-4-amino-2-[(3-phenylphenyl)sulfonylamino]butanoyl]amino]-3-hydroxybutanamide (PubChem CID 71735021) has the molecular formula C58H88N16O14S and a molecular weight of 1265.51 g/mol. Its IUPAC name is (2S,3R)-N-[(2S)-3-amino-1-oxo-1-[[(3S,6S,9S,12S,15R,18S,21S)-6,9,18-tris(2-aminoethyl)-15-benzyl-3-[(1R)-1-hydroxyethyl]-12-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]amino]propan-2-yl]-2-[[(2S)-4-amino-2-[(3-phenylphenyl)sulfonylamino]butanoyl]amino]-3-hydroxybutanamide.

Molecular Properties

• Compound Name: (2S,3R)-N-[(2S)-3-amino-1-oxo-1-[[(3S,6S,9S,12S,15R,18S,21S)-6,9,18-tris(2-aminoethyl)-15-benzyl-3-[(1R)-1-hydroxyethyl]-12-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]amino]propan-2-yl]-2-[[(2S)-4-amino-2-[(3-phenylphenyl)sulfonylamino]butanoyl]amino]-3-hydroxybutanamide
• PubChem CID: 71735021
• Molecular Formula: C58H88N16O14S
• Molecular Weight: 1265.51 g/mol
• Exact Mass: 1264.64
• IUPAC Name: (2S,3R)-N-[(2S)-3-amino-1-oxo-1-[[(3S,6S,9S,12S,15R,18S,21S)-6,9,18-tris(2-aminoethyl)-15-benzyl-3-[(1R)-1-hydroxyethyl]-12-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]amino]propan-2-yl]-2-[[(2S)-4-amino-2-[(3-phenylphenyl)sulfonylamino]butanoyl]amino]-3-hydroxybutanamide
• SMILES: CC(C)C[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CCN)NC(=O)[C@@H](NC(=O)[C@H](CN)NC(=O)[C@@H](NC(=O)[C@H](CCN)NS(=O)(=O)c2cccc(-c3ccccc3)c2)[C@@H](C)O)CCNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCN)NC(=O)[C@H](CCN)NC1=O
• InChI: InChI=1S/C58H88N16O14S/c1-32(2)28-44-54(82)67-39(18-23-59)49(77)66-41(20-25-61)52(80)72-47(33(3)75)57(85)64-27-22-42(51(79)65-40(19-24-60)50(78)70-45(55(83)69-44)29-35-12-7-5-8-13-35)68-56(84)46(31-63)71-58(86)48(34(4)76)73-53(81)43(21-26-62)74-89(87,88)38-17-11-16-37(30-38)36-14-9-6-10-15-36/h5-17,30,32-34,39-48,74-76H,18-29,31,59-63H2,1-4H3,(H,64,85)(H,65,79)(H,66,77)(H,67,82)(H,68,84)(H,69,83)(H,70,78)(H,71,86)(H,72,80)(H,73,81)/t33-,34-,39+,40+,41+,42+,43+,44+,45-,46+,47+,48+/m1/s1
• InChIKey: NAGTXTUINTZTIP-GKNWDAHMSA-N
• XLogP: -5.71
• TPSA: 507.73 Ų
• H-Bond Donors: 18
• H-Bond Acceptors: 19
• Rotatable Bonds: 25
• Heavy Atoms: 89
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1265.51
LogP ≤ 5	-5.71
H-Bond Donors ≤ 5	18
H-Bond Acceptors ≤ 10	19

Frequently Asked Questions

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

The IUPAC name of (2S,3R)-N-[(2S)-3-amino-1-oxo-1-[[(3S,6S,9S,12S,15R,18S,21S)-6,9,18-tris(2-aminoethyl)-15-benzyl-3-[(1R)-1-hydroxyethyl]-12-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]amino]propan-2-yl]-2-[[(2S)-4-amino-2-[(3-phenylphenyl)sulfonylamino]butanoyl]amino]-3-hydroxybutanamide (CID 71735021) is (2S,3R)-N-[(2S)-3-amino-1-oxo-1-[[(3S,6S,9S,12S,15R,18S,21S)-6,9,18-tris(2-aminoethyl)-15-benzyl-3-[(1R)-1-hydroxyethyl]-12-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]amino]propan-2-yl]-2-[[(2S)-4-amino-2-[(3-phenylphenyl)sulfonylamino]butanoyl]amino]-3-hydroxybutanamide.

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

The canonical SMILES for (2S,3R)-N-[(2S)-3-amino-1-oxo-1-[[(3S,6S,9S,12S,15R,18S,21S)-6,9,18-tris(2-aminoethyl)-15-benzyl-3-[(1R)-1-hydroxyethyl]-12-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]amino]propan-2-yl]-2-[[(2S)-4-amino-2-[(3-phenylphenyl)sulfonylamino]butanoyl]amino]-3-hydroxybutanamide is CC(C)C[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CCN)NC(=O)[C@@H](NC(=O)[C@H](CN)NC(=O)[C@@H](NC(=O)[C@H](CCN)NS(=O)(=O)c2cccc(-c3ccccc3)c2)[C@@H](C)O)CCNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCN)NC(=O)[C@H](CCN)NC1=O.

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

The InChIKey is NAGTXTUINTZTIP-GKNWDAHMSA-N. The full InChI is InChI=1S/C58H88N16O14S/c1-32(2)28-44-54(82)67-39(18-23-59)49(77)66-41(20-25-61)52(80)72-47(33(3)75)57(85)64-27-22-42(51(79)65-40(19-24-60)50(78)70-45(55(83)69-44)29-35-12-7-5-8-13-35)68-56(84)46(31-63)71-58(86)48(34(4)76)73-53(81)43(21-26-62)74-89(87,88)38-17-11-16-37(30-38)36-14-9-6-10-15-36/h5-17,30,32-34,39-48,74-76H,18-29,31,59-63H2,1-4H3,(H,64,85)(H,65,79)(H,66,77)(H,67,82)(H,68,84)(H,69,83)(H,70,78)(H,71,86)(H,72,80)(H,73,81)/t33-,34-,39+,40+,41+,42+,43+,44+,45-,46+,47+,48+/m1/s1.

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

(2S,3R)-N-[(2S)-3-amino-1-oxo-1-[[(3S,6S,9S,12S,15R,18S,21S)-6,9,18-tris(2-aminoethyl)-15-benzyl-3-[(1R)-1-hydroxyethyl]-12-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]amino]propan-2-yl]-2-[[(2S)-4-amino-2-[(3-phenylphenyl)sulfonylamino]butanoyl]amino]-3-hydroxybutanamide has a molecular weight of 1265.51 g/mol, XLogP of -5.71, 25 rotatable bonds, 18 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3R)-N-[(2S)-3-amino-1-oxo-1-[[(3S,6S,9S,12S,15R,18S,21S)-6,9,18-tris(2-aminoethyl)-15-benzyl-3-[(1R)-1-hydroxyethyl]-12-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]amino]propan-2-yl]-2-[[(2S)-4-amino-2-[(3-phenylphenyl)sulfonylamino]butanoyl]amino]-3-hydroxybutanamide is sourced from PubChem (CID 71735021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).