(2S,3R)-2-amino-N-[(2S)-4-amino-1-oxo-1-[[(3R,11R,14S,17S,20R,23R)-3,14,17-tris(2-aminoethyl)-23-benzyl-11-[(1S)-1-hydroxyethyl]-20-(2-methylpropyl)-2,5,10,13,16,19,22-heptaoxo-1,4,9,15,18-pentazacyclotricos-6-yl]amino]butan-2-yl]-3-hydroxybutanamide

C45H76N12O11 — CID 157091743

About (2S,3R)-2-amino-N-[(2S)-4-amino-1-oxo-1-[[(3R,11R,14S,17S,20R,23R)-3,14,17-tris(2-aminoethyl)-23-benzyl-11-[(1S)-1-hydroxyethyl]-20-(2-methylpropyl)-2,5,10,13,16,19,22-heptaoxo-1,4,9,15,18-pentazacyclotricos-6-yl]amino]butan-2-yl]-3-hydroxybutanamide

(2S,3R)-2-amino-N-[(2S)-4-amino-1-oxo-1-[[(3R,11R,14S,17S,20R,23R)-3,14,17-tris(2-aminoethyl)-23-benzyl-11-[(1S)-1-hydroxyethyl]-20-(2-methylpropyl)-2,5,10,13,16,19,22-heptaoxo-1,4,9,15,18-pentazacyclotricos-6-yl]amino]butan-2-yl]-3-hydroxybutanamide (PubChem CID 157091743) has the molecular formula C45H76N12O11 and a molecular weight of 961.18 g/mol. Its IUPAC name is (2S,3R)-2-amino-N-[(2S)-4-amino-1-oxo-1-[[(3R,11R,14S,17S,20R,23R)-3,14,17-tris(2-aminoethyl)-23-benzyl-11-[(1S)-1-hydroxyethyl]-20-(2-methylpropyl)-2,5,10,13,16,19,22-heptaoxo-1,4,9,15,18-pentazacyclotricos-6-yl]amino]butan-2-yl]-3-hydroxybutanamide.

Molecular Properties

• Compound Name: (2S,3R)-2-amino-N-[(2S)-4-amino-1-oxo-1-[[(3R,11R,14S,17S,20R,23R)-3,14,17-tris(2-aminoethyl)-23-benzyl-11-[(1S)-1-hydroxyethyl]-20-(2-methylpropyl)-2,5,10,13,16,19,22-heptaoxo-1,4,9,15,18-pentazacyclotricos-6-yl]amino]butan-2-yl]-3-hydroxybutanamide
• PubChem CID: 157091743
• Molecular Formula: C45H76N12O11
• Molecular Weight: 961.18 g/mol
• Exact Mass: 960.58
• IUPAC Name: (2S,3R)-2-amino-N-[(2S)-4-amino-1-oxo-1-[[(3R,11R,14S,17S,20R,23R)-3,14,17-tris(2-aminoethyl)-23-benzyl-11-[(1S)-1-hydroxyethyl]-20-(2-methylpropyl)-2,5,10,13,16,19,22-heptaoxo-1,4,9,15,18-pentazacyclotricos-6-yl]amino]butan-2-yl]-3-hydroxybutanamide
• SMILES: CC(C)C[C@@H]1CC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H](CCN)NC(=O)C(NC(=O)[C@H](CCN)NC(=O)[C@@H](N)[C@@H](C)O)CCNC(=O)[C@@H]([C@H](C)O)CC(=O)[C@H](CCN)NC(=O)[C@H](CCN)NC1=O
• InChI: InChI=1S/C45H76N12O11/c1-24(2)20-28-22-36(60)35(21-27-8-6-5-7-9-27)57-43(66)32(12-17-48)54-44(67)34(55-42(65)33(13-18-49)56-45(68)38(50)26(4)59)14-19-51-40(63)29(25(3)58)23-37(61)30(10-15-46)52-41(64)31(11-16-47)53-39(28)62/h5-9,24-26,28-35,38,58-59H,10-23,46-50H2,1-4H3,(H,51,63)(H,52,64)(H,53,62)(H,54,67)(H,55,65)(H,56,68)(H,57,66)/t25-,26+,28+,29+,30-,31-,32+,33-,34?,35+,38-/m0/s1
• InChIKey: RJWPZFSYXISDPQ-RCJSYSCRSA-N
• XLogP: -4.66
• TPSA: 408.40 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 16
• Rotatable Bonds: 18
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	961.18
LogP ≤ 5	-4.66
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	16

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-2-amino-N-[(2S)-4-amino-1-oxo-1-[[(3R,11R,14S,17S,20R,23R)-3,14,17-tris(2-aminoethyl)-23-benzyl-11-[(1S)-1-hydroxyethyl]-20-(2-methylpropyl)-2,5,10,13,16,19,22-heptaoxo-1,4,9,15,18-pentazacyclotricos-6-yl]amino]butan-2-yl]-3-hydroxybutanamide?

The IUPAC name of (2S,3R)-2-amino-N-[(2S)-4-amino-1-oxo-1-[[(3R,11R,14S,17S,20R,23R)-3,14,17-tris(2-aminoethyl)-23-benzyl-11-[(1S)-1-hydroxyethyl]-20-(2-methylpropyl)-2,5,10,13,16,19,22-heptaoxo-1,4,9,15,18-pentazacyclotricos-6-yl]amino]butan-2-yl]-3-hydroxybutanamide (CID 157091743) is (2S,3R)-2-amino-N-[(2S)-4-amino-1-oxo-1-[[(3R,11R,14S,17S,20R,23R)-3,14,17-tris(2-aminoethyl)-23-benzyl-11-[(1S)-1-hydroxyethyl]-20-(2-methylpropyl)-2,5,10,13,16,19,22-heptaoxo-1,4,9,15,18-pentazacyclotricos-6-yl]amino]butan-2-yl]-3-hydroxybutanamide.

What is the SMILES notation for (2S,3R)-2-amino-N-[(2S)-4-amino-1-oxo-1-[[(3R,11R,14S,17S,20R,23R)-3,14,17-tris(2-aminoethyl)-23-benzyl-11-[(1S)-1-hydroxyethyl]-20-(2-methylpropyl)-2,5,10,13,16,19,22-heptaoxo-1,4,9,15,18-pentazacyclotricos-6-yl]amino]butan-2-yl]-3-hydroxybutanamide?

The canonical SMILES for (2S,3R)-2-amino-N-[(2S)-4-amino-1-oxo-1-[[(3R,11R,14S,17S,20R,23R)-3,14,17-tris(2-aminoethyl)-23-benzyl-11-[(1S)-1-hydroxyethyl]-20-(2-methylpropyl)-2,5,10,13,16,19,22-heptaoxo-1,4,9,15,18-pentazacyclotricos-6-yl]amino]butan-2-yl]-3-hydroxybutanamide is CC(C)C[C@@H]1CC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H](CCN)NC(=O)C(NC(=O)[C@H](CCN)NC(=O)[C@@H](N)[C@@H](C)O)CCNC(=O)[C@@H]([C@H](C)O)CC(=O)[C@H](CCN)NC(=O)[C@H](CCN)NC1=O.

What is the InChIKey of (2S,3R)-2-amino-N-[(2S)-4-amino-1-oxo-1-[[(3R,11R,14S,17S,20R,23R)-3,14,17-tris(2-aminoethyl)-23-benzyl-11-[(1S)-1-hydroxyethyl]-20-(2-methylpropyl)-2,5,10,13,16,19,22-heptaoxo-1,4,9,15,18-pentazacyclotricos-6-yl]amino]butan-2-yl]-3-hydroxybutanamide?

The InChIKey is RJWPZFSYXISDPQ-RCJSYSCRSA-N. The full InChI is InChI=1S/C45H76N12O11/c1-24(2)20-28-22-36(60)35(21-27-8-6-5-7-9-27)57-43(66)32(12-17-48)54-44(67)34(55-42(65)33(13-18-49)56-45(68)38(50)26(4)59)14-19-51-40(63)29(25(3)58)23-37(61)30(10-15-46)52-41(64)31(11-16-47)53-39(28)62/h5-9,24-26,28-35,38,58-59H,10-23,46-50H2,1-4H3,(H,51,63)(H,52,64)(H,53,62)(H,54,67)(H,55,65)(H,56,68)(H,57,66)/t25-,26+,28+,29+,30-,31-,32+,33-,34?,35+,38-/m0/s1.

What are the key properties of (2S,3R)-2-amino-N-[(2S)-4-amino-1-oxo-1-[[(3R,11R,14S,17S,20R,23R)-3,14,17-tris(2-aminoethyl)-23-benzyl-11-[(1S)-1-hydroxyethyl]-20-(2-methylpropyl)-2,5,10,13,16,19,22-heptaoxo-1,4,9,15,18-pentazacyclotricos-6-yl]amino]butan-2-yl]-3-hydroxybutanamide?

(2S,3R)-2-amino-N-[(2S)-4-amino-1-oxo-1-[[(3R,11R,14S,17S,20R,23R)-3,14,17-tris(2-aminoethyl)-23-benzyl-11-[(1S)-1-hydroxyethyl]-20-(2-methylpropyl)-2,5,10,13,16,19,22-heptaoxo-1,4,9,15,18-pentazacyclotricos-6-yl]amino]butan-2-yl]-3-hydroxybutanamide has a molecular weight of 961.18 g/mol, XLogP of -4.66, 18 rotatable bonds, 14 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3R)-2-amino-N-[(2S)-4-amino-1-oxo-1-[[(3R,11R,14S,17S,20R,23R)-3,14,17-tris(2-aminoethyl)-23-benzyl-11-[(1S)-1-hydroxyethyl]-20-(2-methylpropyl)-2,5,10,13,16,19,22-heptaoxo-1,4,9,15,18-pentazacyclotricos-6-yl]amino]butan-2-yl]-3-hydroxybutanamide is sourced from PubChem (CID 157091743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).