(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-N-[(2S)-3-methyl-1-oxo-1-[[(2S)-1-oxo-1-[[(2S)-1-oxo-1-(pyridin-2-ylmethylamino)propan-2-yl]amino]-3-phenylpropan-2-yl]amino]butan-2-yl]butanediamide

C30H42N8O7 — CID 14521254

IUPAC(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-N-[(2S)-3-methyl-1-oxo-1-[[(2S)-1-oxo-1-[[(2S)-1-oxo-1-(pyridin-2-ylmethylamino)propan-2-yl]amino]-3-phenylpropan-2-yl]amino]butan-2-yl]butanediamide
SMILESCC(C)[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](N)CO)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C)C(=O)NCc1ccccn1
InChIInChI=1S/C30H42N8O7/c1-17(2)25(38-29(44)23(14-24(32)40)36-27(42)21(31)16-39)30(45)37-22(13-19-9-5-4-6-10-19)28(43)35-18(3)26(41)34-15-20-11-7-8-12-33-20/h4-12,17-18,21-23,25,39H,13-16,31H2,1-3H3,(H2,32,40)(H,34,41)(H,35,43)(H,36,42)(H,37,45)(H,38,44)/t18-,21-,22-,23-,25-/m0/s1
InChIKeyYEEWSWUKRIFKMW-UVCZDWALSA-N
MW626.72 g/mol
LogP-2.25
Rot. Bonds17

About (2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-N-[(2S)-3-methyl-1-oxo-1-[[(2S)-1-oxo-1-[[(2S)-1-oxo-1-(pyridin-2-ylmethylamino)propan-2-yl]amino]-3-phenylpropan-2-yl]amino]butan-2-yl]butanediamide

(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-N-[(2S)-3-methyl-1-oxo-1-[[(2S)-1-oxo-1-[[(2S)-1-oxo-1-(pyridin-2-ylmethylamino)propan-2-yl]amino]-3-phenylpropan-2-yl]amino]butan-2-yl]butanediamide (PubChem CID 14521254) has the molecular formula C30H42N8O7 and a molecular weight of 626.72 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-N-[(2S)-3-methyl-1-oxo-1-[[(2S)-1-oxo-1-[[(2S)-1-oxo-1-(pyridin-2-ylmethylamino)propan-2-yl]amino]-3-phenylpropan-2-yl]amino]butan-2-yl]butanediamide.

Molecular Properties

Compound Name(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-N-[(2S)-3-methyl-1-oxo-1-[[(2S)-1-oxo-1-[[(2S)-1-oxo-1-(pyridin-2-ylmethylamino)propan-2-yl]amino]-3-phenylpropan-2-yl]amino]butan-2-yl]butanediamide
PubChem CID14521254
Molecular FormulaC30H42N8O7
Molecular Weight626.72 g/mol
Exact Mass626.32
IUPAC Name(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-N-[(2S)-3-methyl-1-oxo-1-[[(2S)-1-oxo-1-[[(2S)-1-oxo-1-(pyridin-2-ylmethylamino)propan-2-yl]amino]-3-phenylpropan-2-yl]amino]butan-2-yl]butanediamide
SMILESCC(C)[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](N)CO)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C)C(=O)NCc1ccccn1
InChIInChI=1S/C30H42N8O7/c1-17(2)25(38-29(44)23(14-24(32)40)36-27(42)21(31)16-39)30(45)37-22(13-19-9-5-4-6-10-19)28(43)35-18(3)26(41)34-15-20-11-7-8-12-33-20/h4-12,17-18,21-23,25,39H,13-16,31H2,1-3H3,(H2,32,40)(H,34,41)(H,35,43)(H,36,42)(H,37,45)(H,38,44)/t18-,21-,22-,23-,25-/m0/s1
InChIKeyYEEWSWUKRIFKMW-UVCZDWALSA-N
XLogP-2.25
TPSA247.73 Ų
H-Bond Donors8
H-Bond Acceptors9
Rotatable Bonds17
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500626.72
LogP ≤ 5-2.25
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 109

Analyze (2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-N-[(2S)-3-methyl-1-oxo-1-[[(2S)-1-oxo-1-[[(2S)-1-oxo-1-(pyridin-2-ylmethylamino)propan-2-yl]amino]-3-phenylpropan-2-yl]amino]butan-2-yl]butanediamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-N-[(2S)-3-methyl-1-oxo-1-[[(2S)-1-oxo-1-[[(2S)-1-oxo-1-(pyridin-2-ylmethylamino)propan-2-yl]amino]-3-phenylpropan-2-yl]amino]butan-2-yl]butanediamide?
The IUPAC name of (2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-N-[(2S)-3-methyl-1-oxo-1-[[(2S)-1-oxo-1-[[(2S)-1-oxo-1-(pyridin-2-ylmethylamino)propan-2-yl]amino]-3-phenylpropan-2-yl]amino]butan-2-yl]butanediamide (CID 14521254) is (2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-N-[(2S)-3-methyl-1-oxo-1-[[(2S)-1-oxo-1-[[(2S)-1-oxo-1-(pyridin-2-ylmethylamino)propan-2-yl]amino]-3-phenylpropan-2-yl]amino]butan-2-yl]butanediamide.
What is the SMILES notation for (2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-N-[(2S)-3-methyl-1-oxo-1-[[(2S)-1-oxo-1-[[(2S)-1-oxo-1-(pyridin-2-ylmethylamino)propan-2-yl]amino]-3-phenylpropan-2-yl]amino]butan-2-yl]butanediamide?
The canonical SMILES for (2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-N-[(2S)-3-methyl-1-oxo-1-[[(2S)-1-oxo-1-[[(2S)-1-oxo-1-(pyridin-2-ylmethylamino)propan-2-yl]amino]-3-phenylpropan-2-yl]amino]butan-2-yl]butanediamide is CC(C)[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](N)CO)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C)C(=O)NCc1ccccn1.
What is the InChIKey of (2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-N-[(2S)-3-methyl-1-oxo-1-[[(2S)-1-oxo-1-[[(2S)-1-oxo-1-(pyridin-2-ylmethylamino)propan-2-yl]amino]-3-phenylpropan-2-yl]amino]butan-2-yl]butanediamide?
The InChIKey is YEEWSWUKRIFKMW-UVCZDWALSA-N. The full InChI is InChI=1S/C30H42N8O7/c1-17(2)25(38-29(44)23(14-24(32)40)36-27(42)21(31)16-39)30(45)37-22(13-19-9-5-4-6-10-19)28(43)35-18(3)26(41)34-15-20-11-7-8-12-33-20/h4-12,17-18,21-23,25,39H,13-16,31H2,1-3H3,(H2,32,40)(H,34,41)(H,35,43)(H,36,42)(H,37,45)(H,38,44)/t18-,21-,22-,23-,25-/m0/s1.
What are the key properties of (2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-N-[(2S)-3-methyl-1-oxo-1-[[(2S)-1-oxo-1-[[(2S)-1-oxo-1-(pyridin-2-ylmethylamino)propan-2-yl]amino]-3-phenylpropan-2-yl]amino]butan-2-yl]butanediamide?
(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-N-[(2S)-3-methyl-1-oxo-1-[[(2S)-1-oxo-1-[[(2S)-1-oxo-1-(pyridin-2-ylmethylamino)propan-2-yl]amino]-3-phenylpropan-2-yl]amino]butan-2-yl]butanediamide has a molecular weight of 626.72 g/mol, XLogP of -2.25, 17 rotatable bonds, 8 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-N-[(2S)-3-methyl-1-oxo-1-[[(2S)-1-oxo-1-[[(2S)-1-oxo-1-(pyridin-2-ylmethylamino)propan-2-yl]amino]-3-phenylpropan-2-yl]amino]butan-2-yl]butanediamide is sourced from PubChem (CID 14521254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).