(2S)-2-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-N-[12-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-12-oxododecyl]butanediamide

C42H63N7O7 — CID 21149112

IUPAC(2S)-2-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-N-[12-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-12-oxododecyl]butanediamide
SMILESCCC(C)[C@H](NC(=O)CCCCCCCCCCCNC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc1ccccc1)NC(C)=O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIInChI=1S/C42H63N7O7/c1-4-29(2)38(42(56)47-33(39(44)53)26-31-20-14-12-15-21-31)49-37(52)24-18-10-8-6-5-7-9-11-19-25-45-40(54)35(28-36(43)51)48-41(55)34(46-30(3)50)27-32-22-16-13-17-23-32/h12-17,20-23,29,33-35,38H,4-11,18-19,24-28H2,1-3H3,(H2,43,51)(H2,44,53)(H,45,54)(H,46,50)(H,47,56)(H,48,55)(H,49,52)/t29?,33-,34-,35-,38-/m0/s1
InChIKeyLZIKHISHVSYTGU-QKQILBTOSA-N
MW778.01 g/mol
LogP2.85
Rot. Bonds28

About (2S)-2-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-N-[12-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-12-oxododecyl]butanediamide

(2S)-2-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-N-[12-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-12-oxododecyl]butanediamide (PubChem CID 21149112) has the molecular formula C42H63N7O7 and a molecular weight of 778.01 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-N-[12-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-12-oxododecyl]butanediamide.

Molecular Properties

Compound Name(2S)-2-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-N-[12-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-12-oxododecyl]butanediamide
PubChem CID21149112
Molecular FormulaC42H63N7O7
Molecular Weight778.01 g/mol
Exact Mass777.48
IUPAC Name(2S)-2-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-N-[12-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-12-oxododecyl]butanediamide
SMILESCCC(C)[C@H](NC(=O)CCCCCCCCCCCNC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc1ccccc1)NC(C)=O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIInChI=1S/C42H63N7O7/c1-4-29(2)38(42(56)47-33(39(44)53)26-31-20-14-12-15-21-31)49-37(52)24-18-10-8-6-5-7-9-11-19-25-45-40(54)35(28-36(43)51)48-41(55)34(46-30(3)50)27-32-22-16-13-17-23-32/h12-17,20-23,29,33-35,38H,4-11,18-19,24-28H2,1-3H3,(H2,43,51)(H2,44,53)(H,45,54)(H,46,50)(H,47,56)(H,48,55)(H,49,52)/t29?,33-,34-,35-,38-/m0/s1
InChIKeyLZIKHISHVSYTGU-QKQILBTOSA-N
XLogP2.85
TPSA231.68 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds28
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500778.01
LogP ≤ 52.85
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze (2S)-2-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-N-[12-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-12-oxododecyl]butanediamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-N-[12-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-12-oxododecyl]butanediamide?
The IUPAC name of (2S)-2-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-N-[12-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-12-oxododecyl]butanediamide (CID 21149112) is (2S)-2-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-N-[12-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-12-oxododecyl]butanediamide.
What is the SMILES notation for (2S)-2-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-N-[12-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-12-oxododecyl]butanediamide?
The canonical SMILES for (2S)-2-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-N-[12-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-12-oxododecyl]butanediamide is CCC(C)[C@H](NC(=O)CCCCCCCCCCCNC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc1ccccc1)NC(C)=O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O.
What is the InChIKey of (2S)-2-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-N-[12-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-12-oxododecyl]butanediamide?
The InChIKey is LZIKHISHVSYTGU-QKQILBTOSA-N. The full InChI is InChI=1S/C42H63N7O7/c1-4-29(2)38(42(56)47-33(39(44)53)26-31-20-14-12-15-21-31)49-37(52)24-18-10-8-6-5-7-9-11-19-25-45-40(54)35(28-36(43)51)48-41(55)34(46-30(3)50)27-32-22-16-13-17-23-32/h12-17,20-23,29,33-35,38H,4-11,18-19,24-28H2,1-3H3,(H2,43,51)(H2,44,53)(H,45,54)(H,46,50)(H,47,56)(H,48,55)(H,49,52)/t29?,33-,34-,35-,38-/m0/s1.
What are the key properties of (2S)-2-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-N-[12-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-12-oxododecyl]butanediamide?
(2S)-2-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-N-[12-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-12-oxododecyl]butanediamide has a molecular weight of 778.01 g/mol, XLogP of 2.85, 28 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-N-[12-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-12-oxododecyl]butanediamide is sourced from PubChem (CID 21149112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).