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

C28H51N3O7 — CID 71461611

IUPAC(4S)-4-[[(2S,3S)-2-[[(2S)-3-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxy-6-methylheptanoic acid
SMILESCC[C@H](C)[C@H](NC(=O)[C@H](CC1CCCCC1)NC(=O)OC(C)(C)C)C(=O)N[C@@H](CC(C)C)C(O)CC(=O)O
InChIInChI=1S/C28H51N3O7/c1-8-18(4)24(26(36)29-20(14-17(2)3)22(32)16-23(33)34)31-25(35)21(15-19-12-10-9-11-13-19)30-27(37)38-28(5,6)7/h17-22,24,32H,8-16H2,1-7H3,(H,29,36)(H,30,37)(H,31,35)(H,33,34)/t18-,20-,21-,22?,24-/m0/s1
InChIKeyQIOMPQZQWLOGOE-JUQSBVICSA-N
MW541.73 g/mol
LogP3.75
Rot. Bonds14

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

(4S)-4-[[(2S,3S)-2-[[(2S)-3-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxy-6-methylheptanoic acid (PubChem CID 71461611) has the molecular formula C28H51N3O7 and a molecular weight of 541.73 g/mol. Its IUPAC name is (4S)-4-[[(2S,3S)-2-[[(2S)-3-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxy-6-methylheptanoic acid.

Molecular Properties

Compound Name(4S)-4-[[(2S,3S)-2-[[(2S)-3-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxy-6-methylheptanoic acid
PubChem CID71461611
Molecular FormulaC28H51N3O7
Molecular Weight541.73 g/mol
Exact Mass541.37
IUPAC Name(4S)-4-[[(2S,3S)-2-[[(2S)-3-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxy-6-methylheptanoic acid
SMILESCC[C@H](C)[C@H](NC(=O)[C@H](CC1CCCCC1)NC(=O)OC(C)(C)C)C(=O)N[C@@H](CC(C)C)C(O)CC(=O)O
InChIInChI=1S/C28H51N3O7/c1-8-18(4)24(26(36)29-20(14-17(2)3)22(32)16-23(33)34)31-25(35)21(15-19-12-10-9-11-13-19)30-27(37)38-28(5,6)7/h17-22,24,32H,8-16H2,1-7H3,(H,29,36)(H,30,37)(H,31,35)(H,33,34)/t18-,20-,21-,22?,24-/m0/s1
InChIKeyQIOMPQZQWLOGOE-JUQSBVICSA-N
XLogP3.75
TPSA154.06 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.73
LogP ≤ 53.75
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Analyze (4S)-4-[[(2S,3S)-2-[[(2S)-3-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]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)-3-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxy-6-methylheptanoic acid?
The IUPAC name of (4S)-4-[[(2S,3S)-2-[[(2S)-3-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxy-6-methylheptanoic acid (CID 71461611) is (4S)-4-[[(2S,3S)-2-[[(2S)-3-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxy-6-methylheptanoic acid.
What is the SMILES notation for (4S)-4-[[(2S,3S)-2-[[(2S)-3-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxy-6-methylheptanoic acid?
The canonical SMILES for (4S)-4-[[(2S,3S)-2-[[(2S)-3-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxy-6-methylheptanoic acid is CC[C@H](C)[C@H](NC(=O)[C@H](CC1CCCCC1)NC(=O)OC(C)(C)C)C(=O)N[C@@H](CC(C)C)C(O)CC(=O)O.
What is the InChIKey of (4S)-4-[[(2S,3S)-2-[[(2S)-3-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxy-6-methylheptanoic acid?
The InChIKey is QIOMPQZQWLOGOE-JUQSBVICSA-N. The full InChI is InChI=1S/C28H51N3O7/c1-8-18(4)24(26(36)29-20(14-17(2)3)22(32)16-23(33)34)31-25(35)21(15-19-12-10-9-11-13-19)30-27(37)38-28(5,6)7/h17-22,24,32H,8-16H2,1-7H3,(H,29,36)(H,30,37)(H,31,35)(H,33,34)/t18-,20-,21-,22?,24-/m0/s1.
What are the key properties of (4S)-4-[[(2S,3S)-2-[[(2S)-3-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxy-6-methylheptanoic acid?
(4S)-4-[[(2S,3S)-2-[[(2S)-3-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxy-6-methylheptanoic acid has a molecular weight of 541.73 g/mol, XLogP of 3.75, 14 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)-3-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxy-6-methylheptanoic acid is sourced from PubChem (CID 71461611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).