(4S)-4-[[(2S,3S)-2-[[(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-3-methylpentanoyl]amino]-3-hydroxy-6-methylheptanoic acid

C27H49N3O7 — CID 71450857

IUPAC(4S)-4-[[(2S,3S)-2-[[(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-3-methylpentanoyl]amino]-3-hydroxy-6-methylheptanoic acid
SMILESCC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)OC(C)(C)C)C1CCCCC1)C(=O)N[C@@H](CC(C)C)C(O)CC(=O)O
InChIInChI=1S/C27H49N3O7/c1-8-17(4)22(24(34)28-19(14-16(2)3)20(31)15-21(32)33)29-25(35)23(18-12-10-9-11-13-18)30-26(36)37-27(5,6)7/h16-20,22-23,31H,8-15H2,1-7H3,(H,28,34)(H,29,35)(H,30,36)(H,32,33)/t17-,19-,20?,22-,23-/m0/s1
InChIKeyOJTMLSFMMJZVBH-HAEKHIIKSA-N
MW527.70 g/mol
LogP3.36
Rot. Bonds13

About (4S)-4-[[(2S,3S)-2-[[(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-3-methylpentanoyl]amino]-3-hydroxy-6-methylheptanoic acid

(4S)-4-[[(2S,3S)-2-[[(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-3-methylpentanoyl]amino]-3-hydroxy-6-methylheptanoic acid (PubChem CID 71450857) has the molecular formula C27H49N3O7 and a molecular weight of 527.70 g/mol. Its IUPAC name is (4S)-4-[[(2S,3S)-2-[[(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-3-methylpentanoyl]amino]-3-hydroxy-6-methylheptanoic acid.

Molecular Properties

Compound Name(4S)-4-[[(2S,3S)-2-[[(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-3-methylpentanoyl]amino]-3-hydroxy-6-methylheptanoic acid
PubChem CID71450857
Molecular FormulaC27H49N3O7
Molecular Weight527.70 g/mol
Exact Mass527.36
IUPAC Name(4S)-4-[[(2S,3S)-2-[[(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-3-methylpentanoyl]amino]-3-hydroxy-6-methylheptanoic acid
SMILESCC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)OC(C)(C)C)C1CCCCC1)C(=O)N[C@@H](CC(C)C)C(O)CC(=O)O
InChIInChI=1S/C27H49N3O7/c1-8-17(4)22(24(34)28-19(14-16(2)3)20(31)15-21(32)33)29-25(35)23(18-12-10-9-11-13-18)30-26(36)37-27(5,6)7/h16-20,22-23,31H,8-15H2,1-7H3,(H,28,34)(H,29,35)(H,30,36)(H,32,33)/t17-,19-,20?,22-,23-/m0/s1
InChIKeyOJTMLSFMMJZVBH-HAEKHIIKSA-N
XLogP3.36
TPSA154.06 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.70
LogP ≤ 53.36
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Analyze (4S)-4-[[(2S,3S)-2-[[(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-3-methylpentanoyl]amino]-3-hydroxy-6-methylheptanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4S)-4-[[(2S,3S)-2-[[(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-3-methylpentanoyl]amino]-3-hydroxy-6-methylheptanoic acid?
The IUPAC name of (4S)-4-[[(2S,3S)-2-[[(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-3-methylpentanoyl]amino]-3-hydroxy-6-methylheptanoic acid (CID 71450857) is (4S)-4-[[(2S,3S)-2-[[(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-3-methylpentanoyl]amino]-3-hydroxy-6-methylheptanoic acid.
What is the SMILES notation for (4S)-4-[[(2S,3S)-2-[[(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-3-methylpentanoyl]amino]-3-hydroxy-6-methylheptanoic acid?
The canonical SMILES for (4S)-4-[[(2S,3S)-2-[[(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-3-methylpentanoyl]amino]-3-hydroxy-6-methylheptanoic acid is CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)OC(C)(C)C)C1CCCCC1)C(=O)N[C@@H](CC(C)C)C(O)CC(=O)O.
What is the InChIKey of (4S)-4-[[(2S,3S)-2-[[(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-3-methylpentanoyl]amino]-3-hydroxy-6-methylheptanoic acid?
The InChIKey is OJTMLSFMMJZVBH-HAEKHIIKSA-N. The full InChI is InChI=1S/C27H49N3O7/c1-8-17(4)22(24(34)28-19(14-16(2)3)20(31)15-21(32)33)29-25(35)23(18-12-10-9-11-13-18)30-26(36)37-27(5,6)7/h16-20,22-23,31H,8-15H2,1-7H3,(H,28,34)(H,29,35)(H,30,36)(H,32,33)/t17-,19-,20?,22-,23-/m0/s1.
What are the key properties of (4S)-4-[[(2S,3S)-2-[[(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-3-methylpentanoyl]amino]-3-hydroxy-6-methylheptanoic acid?
(4S)-4-[[(2S,3S)-2-[[(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-3-methylpentanoyl]amino]-3-hydroxy-6-methylheptanoic acid has a molecular weight of 527.70 g/mol, XLogP of 3.36, 13 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-[[(2S,3S)-2-[[(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-3-methylpentanoyl]amino]-3-hydroxy-6-methylheptanoic acid is sourced from PubChem (CID 71450857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).