(2S,3R)-N-[(2S)-4-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]butan-2-yl]-2-(diaminomethylideneamino)-3-hydroxybutanamide

C44H76N16O11 — CID 53238802

About (2S,3R)-N-[(2S)-4-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]butan-2-yl]-2-(diaminomethylideneamino)-3-hydroxybutanamide

(2S,3R)-N-[(2S)-4-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]butan-2-yl]-2-(diaminomethylideneamino)-3-hydroxybutanamide (PubChem CID 53238802) has the molecular formula C44H76N16O11 and a molecular weight of 1005.19 g/mol. Its IUPAC name is (2S,3R)-N-[(2S)-4-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]butan-2-yl]-2-(diaminomethylideneamino)-3-hydroxybutanamide.

Molecular Properties

• Compound Name: (2S,3R)-N-[(2S)-4-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]butan-2-yl]-2-(diaminomethylideneamino)-3-hydroxybutanamide
• PubChem CID: 53238802
• Molecular Formula: C44H76N16O11
• Molecular Weight: 1005.19 g/mol
• Exact Mass: 1004.59
• IUPAC Name: (2S,3R)-N-[(2S)-4-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]butan-2-yl]-2-(diaminomethylideneamino)-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](CCN)NC(=O)[C@@H](N=C(N)N)[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/C44H76N16O11/c1-22(2)20-31-40(68)54-26(10-15-45)35(63)53-29(13-18-48)39(67)59-33(23(3)61)42(70)51-19-14-30(55-36(64)28(12-17-47)56-43(71)34(24(4)62)60-44(49)50)38(66)52-27(11-16-46)37(65)58-32(41(69)57-31)21-25-8-6-5-7-9-25/h5-9,22-24,26-34,61-62H,10-21,45-48H2,1-4H3,(H,51,70)(H,52,66)(H,53,63)(H,54,68)(H,55,64)(H,56,71)(H,57,69)(H,58,65)(H,59,67)(H4,49,50,60)/t23-,24-,26+,27+,28+,29+,30+,31+,32-,33+,34+/m1/s1
• InChIKey: GKFUUSRGDBDZQT-QWDNBKTCSA-N
• XLogP: -7.53
• TPSA: 470.84 Ų
• H-Bond Donors: 17
• H-Bond Acceptors: 16
• Rotatable Bonds: 19
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1005.19
LogP ≤ 5	-7.53
H-Bond Donors ≤ 5	17
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-N-[(2S)-4-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]butan-2-yl]-2-(diaminomethylideneamino)-3-hydroxybutanamide?

The IUPAC name of (2S,3R)-N-[(2S)-4-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]butan-2-yl]-2-(diaminomethylideneamino)-3-hydroxybutanamide (CID 53238802) is (2S,3R)-N-[(2S)-4-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]butan-2-yl]-2-(diaminomethylideneamino)-3-hydroxybutanamide.

What is the SMILES notation for (2S,3R)-N-[(2S)-4-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]butan-2-yl]-2-(diaminomethylideneamino)-3-hydroxybutanamide?

The canonical SMILES for (2S,3R)-N-[(2S)-4-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]butan-2-yl]-2-(diaminomethylideneamino)-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](CCN)NC(=O)[C@@H](N=C(N)N)[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)-4-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]butan-2-yl]-2-(diaminomethylideneamino)-3-hydroxybutanamide?

The InChIKey is GKFUUSRGDBDZQT-QWDNBKTCSA-N. The full InChI is InChI=1S/C44H76N16O11/c1-22(2)20-31-40(68)54-26(10-15-45)35(63)53-29(13-18-48)39(67)59-33(23(3)61)42(70)51-19-14-30(55-36(64)28(12-17-47)56-43(71)34(24(4)62)60-44(49)50)38(66)52-27(11-16-46)37(65)58-32(41(69)57-31)21-25-8-6-5-7-9-25/h5-9,22-24,26-34,61-62H,10-21,45-48H2,1-4H3,(H,51,70)(H,52,66)(H,53,63)(H,54,68)(H,55,64)(H,56,71)(H,57,69)(H,58,65)(H,59,67)(H4,49,50,60)/t23-,24-,26+,27+,28+,29+,30+,31+,32-,33+,34+/m1/s1.

What are the key properties of (2S,3R)-N-[(2S)-4-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]butan-2-yl]-2-(diaminomethylideneamino)-3-hydroxybutanamide?

(2S,3R)-N-[(2S)-4-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]butan-2-yl]-2-(diaminomethylideneamino)-3-hydroxybutanamide has a molecular weight of 1005.19 g/mol, XLogP of -7.53, 19 rotatable bonds, 17 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3R)-N-[(2S)-4-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]butan-2-yl]-2-(diaminomethylideneamino)-3-hydroxybutanamide is sourced from PubChem (CID 53238802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).