(2S)-2-amino-N-[(3R,6S,12R)-6-benzyl-3-(2-methylpropyl)-2,5,8,11-tetraoxo-1,4,7,10-tetrazacyclohexadec-12-yl]-3-(4-hydroxyphenyl)propanamide

C32H44N6O6 — CID 73350251

IUPAC(2S)-2-amino-N-[(3R,6S,12R)-6-benzyl-3-(2-methylpropyl)-2,5,8,11-tetraoxo-1,4,7,10-tetrazacyclohexadec-12-yl]-3-(4-hydroxyphenyl)propanamide
SMILESCC(C)C[C@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)[C@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)CCCCNC1=O
InChIInChI=1S/C32H44N6O6/c1-20(2)16-26-31(43)34-15-7-6-10-25(37-29(41)24(33)17-22-11-13-23(39)14-12-22)30(42)35-19-28(40)36-27(32(44)38-26)18-21-8-4-3-5-9-21/h3-5,8-9,11-14,20,24-27,39H,6-7,10,15-19,33H2,1-2H3,(H,34,43)(H,35,42)(H,36,40)(H,37,41)(H,38,44)/t24-,25+,26+,27-/m0/s1
InChIKeyUUBSESCDVOCUJL-YAOOYPAMSA-N
MW608.74 g/mol
LogP0.42
Rot. Bonds8

About (2S)-2-amino-N-[(3R,6S,12R)-6-benzyl-3-(2-methylpropyl)-2,5,8,11-tetraoxo-1,4,7,10-tetrazacyclohexadec-12-yl]-3-(4-hydroxyphenyl)propanamide

(2S)-2-amino-N-[(3R,6S,12R)-6-benzyl-3-(2-methylpropyl)-2,5,8,11-tetraoxo-1,4,7,10-tetrazacyclohexadec-12-yl]-3-(4-hydroxyphenyl)propanamide (PubChem CID 73350251) has the molecular formula C32H44N6O6 and a molecular weight of 608.74 g/mol. Its IUPAC name is (2S)-2-amino-N-[(3R,6S,12R)-6-benzyl-3-(2-methylpropyl)-2,5,8,11-tetraoxo-1,4,7,10-tetrazacyclohexadec-12-yl]-3-(4-hydroxyphenyl)propanamide.

Molecular Properties

Compound Name(2S)-2-amino-N-[(3R,6S,12R)-6-benzyl-3-(2-methylpropyl)-2,5,8,11-tetraoxo-1,4,7,10-tetrazacyclohexadec-12-yl]-3-(4-hydroxyphenyl)propanamide
PubChem CID73350251
Molecular FormulaC32H44N6O6
Molecular Weight608.74 g/mol
Exact Mass608.33
IUPAC Name(2S)-2-amino-N-[(3R,6S,12R)-6-benzyl-3-(2-methylpropyl)-2,5,8,11-tetraoxo-1,4,7,10-tetrazacyclohexadec-12-yl]-3-(4-hydroxyphenyl)propanamide
SMILESCC(C)C[C@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)[C@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)CCCCNC1=O
InChIInChI=1S/C32H44N6O6/c1-20(2)16-26-31(43)34-15-7-6-10-25(37-29(41)24(33)17-22-11-13-23(39)14-12-22)30(42)35-19-28(40)36-27(32(44)38-26)18-21-8-4-3-5-9-21/h3-5,8-9,11-14,20,24-27,39H,6-7,10,15-19,33H2,1-2H3,(H,34,43)(H,35,42)(H,36,40)(H,37,41)(H,38,44)/t24-,25+,26+,27-/m0/s1
InChIKeyUUBSESCDVOCUJL-YAOOYPAMSA-N
XLogP0.42
TPSA191.75 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.74
LogP ≤ 50.42
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 107

Analyze (2S)-2-amino-N-[(3R,6S,12R)-6-benzyl-3-(2-methylpropyl)-2,5,8,11-tetraoxo-1,4,7,10-tetrazacyclohexadec-12-yl]-3-(4-hydroxyphenyl)propanamide with MolForge

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Related Compounds

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CID 73353231
(2S)-N-[(6S,12R)-1-acetyl-6-benzyl-5,8,11-trioxo-1,4,7,10-tetrazacyclotridec-12-yl]-2-amino-3-(4-hydroxyphenyl)propanamide
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CID 72704163
trans-(3R,6S)-12-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-6-benzyl-5,8,11-trioxo-1-thia-4,7,10-triazacyclotridecane-3-carboxamide
CID 177468754
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CID 11028620
(2S,5S,13R)-13-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-2-benzyl-3,8,14-trioxo-1,4,9-triazacyclotetradecane-5-carboxamide
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(2S)-2-amino-N-[(3S,6R,12R)-3-benzyl-2,5,11-trioxo-1,4,10-triazabicyclo[10.3.0]pentadecan-6-yl]-3-(4-hydroxyphenyl)propanamide
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(2S)-2-acetamido-6-amino-N-[(2S)-6-amino-1-[[(6S,9S,12S)-6-benzyl-9-(2-methylpropyl)-2,5,8,11-tetraoxo-1,4,7,10-tetrazacyclohexadec-12-yl]amino]-1-oxohexan-2-yl]hexanamide
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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[(3R,6S,12R)-6-benzyl-3-(2-methylpropyl)-2,5,8,11-tetraoxo-1,4,7,10-tetrazacyclohexadec-12-yl]-3-(4-hydroxyphenyl)propanamide?
The IUPAC name of (2S)-2-amino-N-[(3R,6S,12R)-6-benzyl-3-(2-methylpropyl)-2,5,8,11-tetraoxo-1,4,7,10-tetrazacyclohexadec-12-yl]-3-(4-hydroxyphenyl)propanamide (CID 73350251) is (2S)-2-amino-N-[(3R,6S,12R)-6-benzyl-3-(2-methylpropyl)-2,5,8,11-tetraoxo-1,4,7,10-tetrazacyclohexadec-12-yl]-3-(4-hydroxyphenyl)propanamide.
What is the SMILES notation for (2S)-2-amino-N-[(3R,6S,12R)-6-benzyl-3-(2-methylpropyl)-2,5,8,11-tetraoxo-1,4,7,10-tetrazacyclohexadec-12-yl]-3-(4-hydroxyphenyl)propanamide?
The canonical SMILES for (2S)-2-amino-N-[(3R,6S,12R)-6-benzyl-3-(2-methylpropyl)-2,5,8,11-tetraoxo-1,4,7,10-tetrazacyclohexadec-12-yl]-3-(4-hydroxyphenyl)propanamide is CC(C)C[C@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)[C@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)CCCCNC1=O.
What is the InChIKey of (2S)-2-amino-N-[(3R,6S,12R)-6-benzyl-3-(2-methylpropyl)-2,5,8,11-tetraoxo-1,4,7,10-tetrazacyclohexadec-12-yl]-3-(4-hydroxyphenyl)propanamide?
The InChIKey is UUBSESCDVOCUJL-YAOOYPAMSA-N. The full InChI is InChI=1S/C32H44N6O6/c1-20(2)16-26-31(43)34-15-7-6-10-25(37-29(41)24(33)17-22-11-13-23(39)14-12-22)30(42)35-19-28(40)36-27(32(44)38-26)18-21-8-4-3-5-9-21/h3-5,8-9,11-14,20,24-27,39H,6-7,10,15-19,33H2,1-2H3,(H,34,43)(H,35,42)(H,36,40)(H,37,41)(H,38,44)/t24-,25+,26+,27-/m0/s1.
What are the key properties of (2S)-2-amino-N-[(3R,6S,12R)-6-benzyl-3-(2-methylpropyl)-2,5,8,11-tetraoxo-1,4,7,10-tetrazacyclohexadec-12-yl]-3-(4-hydroxyphenyl)propanamide?
(2S)-2-amino-N-[(3R,6S,12R)-6-benzyl-3-(2-methylpropyl)-2,5,8,11-tetraoxo-1,4,7,10-tetrazacyclohexadec-12-yl]-3-(4-hydroxyphenyl)propanamide has a molecular weight of 608.74 g/mol, XLogP of 0.42, 8 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-[(3R,6S,12R)-6-benzyl-3-(2-methylpropyl)-2,5,8,11-tetraoxo-1,4,7,10-tetrazacyclohexadec-12-yl]-3-(4-hydroxyphenyl)propanamide is sourced from PubChem (CID 73350251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).