(2S)-2-[[(2S)-4-amino-2-[(3-amino-3-cyclohexylpropanoyl)amino]butanoyl]amino]-N-[(2S)-4-amino-1-oxo-1-[[(3S,6S,9S,12S,15R,18S,21S)-6,9,18-tris(2-aminoethyl)-15-benzyl-3-(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]-3-hydroxybutanamide

C56H97N17O13 — CID 122467375

About (2S)-2-[[(2S)-4-amino-2-[(3-amino-3-cyclohexylpropanoyl)amino]butanoyl]amino]-N-[(2S)-4-amino-1-oxo-1-[[(3S,6S,9S,12S,15R,18S,21S)-6,9,18-tris(2-aminoethyl)-15-benzyl-3-(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]-3-hydroxybutanamide

(2S)-2-[[(2S)-4-amino-2-[(3-amino-3-cyclohexylpropanoyl)amino]butanoyl]amino]-N-[(2S)-4-amino-1-oxo-1-[[(3S,6S,9S,12S,15R,18S,21S)-6,9,18-tris(2-aminoethyl)-15-benzyl-3-(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]-3-hydroxybutanamide (PubChem CID 122467375) has the molecular formula C56H97N17O13 and a molecular weight of 1216.50 g/mol. Its IUPAC name is (2S)-2-[[(2S)-4-amino-2-[(3-amino-3-cyclohexylpropanoyl)amino]butanoyl]amino]-N-[(2S)-4-amino-1-oxo-1-[[(3S,6S,9S,12S,15R,18S,21S)-6,9,18-tris(2-aminoethyl)-15-benzyl-3-(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]-3-hydroxybutanamide.

Molecular Properties

• Compound Name: (2S)-2-[[(2S)-4-amino-2-[(3-amino-3-cyclohexylpropanoyl)amino]butanoyl]amino]-N-[(2S)-4-amino-1-oxo-1-[[(3S,6S,9S,12S,15R,18S,21S)-6,9,18-tris(2-aminoethyl)-15-benzyl-3-(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]-3-hydroxybutanamide
• PubChem CID: 122467375
• Molecular Formula: C56H97N17O13
• Molecular Weight: 1216.50 g/mol
• Exact Mass: 1215.75
• IUPAC Name: (2S)-2-[[(2S)-4-amino-2-[(3-amino-3-cyclohexylpropanoyl)amino]butanoyl]amino]-N-[(2S)-4-amino-1-oxo-1-[[(3S,6S,9S,12S,15R,18S,21S)-6,9,18-tris(2-aminoethyl)-15-benzyl-3-(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]-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](NC(=O)[C@H](CCN)NC(=O)CC(N)C2CCCCC2)C(C)O)CCNC(=O)[C@H](C(C)O)NC(=O)[C@H](CCN)NC(=O)[C@H](CCN)NC1=O
• InChI: InChI=1S/C56H97N17O13/c1-30(2)27-42-53(83)67-37(16-22-58)47(77)66-40(19-25-61)52(82)72-45(31(3)74)55(85)63-26-20-41(50(80)65-38(17-23-59)49(79)71-43(54(84)70-42)28-33-11-7-5-8-12-33)68-48(78)39(18-24-60)69-56(86)46(32(4)75)73-51(81)36(15-21-57)64-44(76)29-35(62)34-13-9-6-10-14-34/h5,7-8,11-12,30-32,34-43,45-46,74-75H,6,9-10,13-29,57-62H2,1-4H3,(H,63,85)(H,64,76)(H,65,80)(H,66,77)(H,67,83)(H,68,78)(H,69,86)(H,70,84)(H,71,79)(H,72,82)(H,73,81)/t31?,32?,35?,36-,37-,38-,39-,40-,41-,42-,43+,45-,46-/m0/s1
• InChIKey: AAFAJTAWFTVIFZ-HBLAIIICSA-N
• XLogP: -6.55
• TPSA: 516.68 Ų
• H-Bond Donors: 19
• H-Bond Acceptors: 19
• Rotatable Bonds: 26
• Heavy Atoms: 86
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1216.50
LogP ≤ 5	-6.55
H-Bond Donors ≤ 5	19
H-Bond Acceptors ≤ 10	19

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-4-amino-2-[(3-amino-3-cyclohexylpropanoyl)amino]butanoyl]amino]-N-[(2S)-4-amino-1-oxo-1-[[(3S,6S,9S,12S,15R,18S,21S)-6,9,18-tris(2-aminoethyl)-15-benzyl-3-(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]-3-hydroxybutanamide?

The IUPAC name of (2S)-2-[[(2S)-4-amino-2-[(3-amino-3-cyclohexylpropanoyl)amino]butanoyl]amino]-N-[(2S)-4-amino-1-oxo-1-[[(3S,6S,9S,12S,15R,18S,21S)-6,9,18-tris(2-aminoethyl)-15-benzyl-3-(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]-3-hydroxybutanamide (CID 122467375) is (2S)-2-[[(2S)-4-amino-2-[(3-amino-3-cyclohexylpropanoyl)amino]butanoyl]amino]-N-[(2S)-4-amino-1-oxo-1-[[(3S,6S,9S,12S,15R,18S,21S)-6,9,18-tris(2-aminoethyl)-15-benzyl-3-(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]-3-hydroxybutanamide.

What is the SMILES notation for (2S)-2-[[(2S)-4-amino-2-[(3-amino-3-cyclohexylpropanoyl)amino]butanoyl]amino]-N-[(2S)-4-amino-1-oxo-1-[[(3S,6S,9S,12S,15R,18S,21S)-6,9,18-tris(2-aminoethyl)-15-benzyl-3-(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]-3-hydroxybutanamide?

The canonical SMILES for (2S)-2-[[(2S)-4-amino-2-[(3-amino-3-cyclohexylpropanoyl)amino]butanoyl]amino]-N-[(2S)-4-amino-1-oxo-1-[[(3S,6S,9S,12S,15R,18S,21S)-6,9,18-tris(2-aminoethyl)-15-benzyl-3-(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]-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](NC(=O)[C@H](CCN)NC(=O)CC(N)C2CCCCC2)C(C)O)CCNC(=O)[C@H](C(C)O)NC(=O)[C@H](CCN)NC(=O)[C@H](CCN)NC1=O.

What is the InChIKey of (2S)-2-[[(2S)-4-amino-2-[(3-amino-3-cyclohexylpropanoyl)amino]butanoyl]amino]-N-[(2S)-4-amino-1-oxo-1-[[(3S,6S,9S,12S,15R,18S,21S)-6,9,18-tris(2-aminoethyl)-15-benzyl-3-(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]-3-hydroxybutanamide?

The InChIKey is AAFAJTAWFTVIFZ-HBLAIIICSA-N. The full InChI is InChI=1S/C56H97N17O13/c1-30(2)27-42-53(83)67-37(16-22-58)47(77)66-40(19-25-61)52(82)72-45(31(3)74)55(85)63-26-20-41(50(80)65-38(17-23-59)49(79)71-43(54(84)70-42)28-33-11-7-5-8-12-33)68-48(78)39(18-24-60)69-56(86)46(32(4)75)73-51(81)36(15-21-57)64-44(76)29-35(62)34-13-9-6-10-14-34/h5,7-8,11-12,30-32,34-43,45-46,74-75H,6,9-10,13-29,57-62H2,1-4H3,(H,63,85)(H,64,76)(H,65,80)(H,66,77)(H,67,83)(H,68,78)(H,69,86)(H,70,84)(H,71,79)(H,72,82)(H,73,81)/t31?,32?,35?,36-,37-,38-,39-,40-,41-,42-,43+,45-,46-/m0/s1.

What are the key properties of (2S)-2-[[(2S)-4-amino-2-[(3-amino-3-cyclohexylpropanoyl)amino]butanoyl]amino]-N-[(2S)-4-amino-1-oxo-1-[[(3S,6S,9S,12S,15R,18S,21S)-6,9,18-tris(2-aminoethyl)-15-benzyl-3-(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]-3-hydroxybutanamide?

(2S)-2-[[(2S)-4-amino-2-[(3-amino-3-cyclohexylpropanoyl)amino]butanoyl]amino]-N-[(2S)-4-amino-1-oxo-1-[[(3S,6S,9S,12S,15R,18S,21S)-6,9,18-tris(2-aminoethyl)-15-benzyl-3-(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]-3-hydroxybutanamide has a molecular weight of 1216.50 g/mol, XLogP of -6.55, 26 rotatable bonds, 19 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2S)-4-amino-2-[(3-amino-3-cyclohexylpropanoyl)amino]butanoyl]amino]-N-[(2S)-4-amino-1-oxo-1-[[(3S,6S,9S,12S,15R,18S,21S)-6,9,18-tris(2-aminoethyl)-15-benzyl-3-(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]-3-hydroxybutanamide is sourced from PubChem (CID 122467375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).