(2S)-N-[(2S,5S)-3,4-dihydroxy-5-[[(2S)-3-methyl-2-[[(2S)-2-[(4-methylphenyl)carbamoylamino]propanoyl]amino]butanoyl]amino]-1,6-diphenylhexan-2-yl]-3-methyl-2-[[(2S)-2-[(4-methylphenyl)carbamoylamino]propanoyl]amino]butanamide

C50H66N8O8 — CID 5482389

IUPAC(2S)-N-[(2S,5S)-3,4-dihydroxy-5-[[(2S)-3-methyl-2-[[(2S)-2-[(4-methylphenyl)carbamoylamino]propanoyl]amino]butanoyl]amino]-1,6-diphenylhexan-2-yl]-3-methyl-2-[[(2S)-2-[(4-methylphenyl)carbamoylamino]propanoyl]amino]butanamide
SMILESCc1ccc(NC(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](Cc2ccccc2)C(O)C(O)[C@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)Nc2ccc(C)cc2)C(C)C)C(C)C)cc1
InChIInChI=1S/C50H66N8O8/c1-29(2)41(57-45(61)33(7)51-49(65)53-37-23-19-31(5)20-24-37)47(63)55-39(27-35-15-11-9-12-16-35)43(59)44(60)40(28-36-17-13-10-14-18-36)56-48(64)42(30(3)4)58-46(62)34(8)52-50(66)54-38-25-21-32(6)22-26-38/h9-26,29-30,33-34,39-44,59-60H,27-28H2,1-8H3,(H,55,63)(H,56,64)(H,57,61)(H,58,62)(H2,51,53,65)(H2,52,54,66)/t33-,34-,39-,40-,41-,42-,43?,44?/m0/s1
InChIKeyXNKDBSXPCGCARZ-OINIAWQWSA-N
MW907.13 g/mol
LogP4.48
Rot. Bonds21

About (2S)-N-[(2S,5S)-3,4-dihydroxy-5-[[(2S)-3-methyl-2-[[(2S)-2-[(4-methylphenyl)carbamoylamino]propanoyl]amino]butanoyl]amino]-1,6-diphenylhexan-2-yl]-3-methyl-2-[[(2S)-2-[(4-methylphenyl)carbamoylamino]propanoyl]amino]butanamide

(2S)-N-[(2S,5S)-3,4-dihydroxy-5-[[(2S)-3-methyl-2-[[(2S)-2-[(4-methylphenyl)carbamoylamino]propanoyl]amino]butanoyl]amino]-1,6-diphenylhexan-2-yl]-3-methyl-2-[[(2S)-2-[(4-methylphenyl)carbamoylamino]propanoyl]amino]butanamide (PubChem CID 5482389) has the molecular formula C50H66N8O8 and a molecular weight of 907.13 g/mol. Its IUPAC name is (2S)-N-[(2S,5S)-3,4-dihydroxy-5-[[(2S)-3-methyl-2-[[(2S)-2-[(4-methylphenyl)carbamoylamino]propanoyl]amino]butanoyl]amino]-1,6-diphenylhexan-2-yl]-3-methyl-2-[[(2S)-2-[(4-methylphenyl)carbamoylamino]propanoyl]amino]butanamide.

Molecular Properties

Compound Name(2S)-N-[(2S,5S)-3,4-dihydroxy-5-[[(2S)-3-methyl-2-[[(2S)-2-[(4-methylphenyl)carbamoylamino]propanoyl]amino]butanoyl]amino]-1,6-diphenylhexan-2-yl]-3-methyl-2-[[(2S)-2-[(4-methylphenyl)carbamoylamino]propanoyl]amino]butanamide
PubChem CID5482389
Molecular FormulaC50H66N8O8
Molecular Weight907.13 g/mol
Exact Mass906.50
IUPAC Name(2S)-N-[(2S,5S)-3,4-dihydroxy-5-[[(2S)-3-methyl-2-[[(2S)-2-[(4-methylphenyl)carbamoylamino]propanoyl]amino]butanoyl]amino]-1,6-diphenylhexan-2-yl]-3-methyl-2-[[(2S)-2-[(4-methylphenyl)carbamoylamino]propanoyl]amino]butanamide
SMILESCc1ccc(NC(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](Cc2ccccc2)C(O)C(O)[C@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)Nc2ccc(C)cc2)C(C)C)C(C)C)cc1
InChIInChI=1S/C50H66N8O8/c1-29(2)41(57-45(61)33(7)51-49(65)53-37-23-19-31(5)20-24-37)47(63)55-39(27-35-15-11-9-12-16-35)43(59)44(60)40(28-36-17-13-10-14-18-36)56-48(64)42(30(3)4)58-46(62)34(8)52-50(66)54-38-25-21-32(6)22-26-38/h9-26,29-30,33-34,39-44,59-60H,27-28H2,1-8H3,(H,55,63)(H,56,64)(H,57,61)(H,58,62)(H2,51,53,65)(H2,52,54,66)/t33-,34-,39-,40-,41-,42-,43?,44?/m0/s1
InChIKeyXNKDBSXPCGCARZ-OINIAWQWSA-N
XLogP4.48
TPSA239.12 Ų
H-Bond Donors10
H-Bond Acceptors8
Rotatable Bonds21
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500907.13
LogP ≤ 54.48
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 108

Analyze (2S)-N-[(2S,5S)-3,4-dihydroxy-5-[[(2S)-3-methyl-2-[[(2S)-2-[(4-methylphenyl)carbamoylamino]propanoyl]amino]butanoyl]amino]-1,6-diphenylhexan-2-yl]-3-methyl-2-[[(2S)-2-[(4-methylphenyl)carbamoylamino]propanoyl]amino]butanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2S,5S)-3,4-dihydroxy-5-[[(2S)-3-methyl-2-[[(2S)-2-[(4-methylphenyl)carbamoylamino]propanoyl]amino]butanoyl]amino]-1,6-diphenylhexan-2-yl]-3-methyl-2-[[(2S)-2-[(4-methylphenyl)carbamoylamino]propanoyl]amino]butanamide?
The IUPAC name of (2S)-N-[(2S,5S)-3,4-dihydroxy-5-[[(2S)-3-methyl-2-[[(2S)-2-[(4-methylphenyl)carbamoylamino]propanoyl]amino]butanoyl]amino]-1,6-diphenylhexan-2-yl]-3-methyl-2-[[(2S)-2-[(4-methylphenyl)carbamoylamino]propanoyl]amino]butanamide (CID 5482389) is (2S)-N-[(2S,5S)-3,4-dihydroxy-5-[[(2S)-3-methyl-2-[[(2S)-2-[(4-methylphenyl)carbamoylamino]propanoyl]amino]butanoyl]amino]-1,6-diphenylhexan-2-yl]-3-methyl-2-[[(2S)-2-[(4-methylphenyl)carbamoylamino]propanoyl]amino]butanamide.
What is the SMILES notation for (2S)-N-[(2S,5S)-3,4-dihydroxy-5-[[(2S)-3-methyl-2-[[(2S)-2-[(4-methylphenyl)carbamoylamino]propanoyl]amino]butanoyl]amino]-1,6-diphenylhexan-2-yl]-3-methyl-2-[[(2S)-2-[(4-methylphenyl)carbamoylamino]propanoyl]amino]butanamide?
The canonical SMILES for (2S)-N-[(2S,5S)-3,4-dihydroxy-5-[[(2S)-3-methyl-2-[[(2S)-2-[(4-methylphenyl)carbamoylamino]propanoyl]amino]butanoyl]amino]-1,6-diphenylhexan-2-yl]-3-methyl-2-[[(2S)-2-[(4-methylphenyl)carbamoylamino]propanoyl]amino]butanamide is Cc1ccc(NC(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](Cc2ccccc2)C(O)C(O)[C@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)Nc2ccc(C)cc2)C(C)C)C(C)C)cc1.
What is the InChIKey of (2S)-N-[(2S,5S)-3,4-dihydroxy-5-[[(2S)-3-methyl-2-[[(2S)-2-[(4-methylphenyl)carbamoylamino]propanoyl]amino]butanoyl]amino]-1,6-diphenylhexan-2-yl]-3-methyl-2-[[(2S)-2-[(4-methylphenyl)carbamoylamino]propanoyl]amino]butanamide?
The InChIKey is XNKDBSXPCGCARZ-OINIAWQWSA-N. The full InChI is InChI=1S/C50H66N8O8/c1-29(2)41(57-45(61)33(7)51-49(65)53-37-23-19-31(5)20-24-37)47(63)55-39(27-35-15-11-9-12-16-35)43(59)44(60)40(28-36-17-13-10-14-18-36)56-48(64)42(30(3)4)58-46(62)34(8)52-50(66)54-38-25-21-32(6)22-26-38/h9-26,29-30,33-34,39-44,59-60H,27-28H2,1-8H3,(H,55,63)(H,56,64)(H,57,61)(H,58,62)(H2,51,53,65)(H2,52,54,66)/t33-,34-,39-,40-,41-,42-,43?,44?/m0/s1.
What are the key properties of (2S)-N-[(2S,5S)-3,4-dihydroxy-5-[[(2S)-3-methyl-2-[[(2S)-2-[(4-methylphenyl)carbamoylamino]propanoyl]amino]butanoyl]amino]-1,6-diphenylhexan-2-yl]-3-methyl-2-[[(2S)-2-[(4-methylphenyl)carbamoylamino]propanoyl]amino]butanamide?
(2S)-N-[(2S,5S)-3,4-dihydroxy-5-[[(2S)-3-methyl-2-[[(2S)-2-[(4-methylphenyl)carbamoylamino]propanoyl]amino]butanoyl]amino]-1,6-diphenylhexan-2-yl]-3-methyl-2-[[(2S)-2-[(4-methylphenyl)carbamoylamino]propanoyl]amino]butanamide has a molecular weight of 907.13 g/mol, XLogP of 4.48, 21 rotatable bonds, 10 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(2S,5S)-3,4-dihydroxy-5-[[(2S)-3-methyl-2-[[(2S)-2-[(4-methylphenyl)carbamoylamino]propanoyl]amino]butanoyl]amino]-1,6-diphenylhexan-2-yl]-3-methyl-2-[[(2S)-2-[(4-methylphenyl)carbamoylamino]propanoyl]amino]butanamide is sourced from PubChem (CID 5482389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).