(4S)-3-hydroxy-6-methyl-4-[[(2S)-3-methyl-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]pentanoyl]amino]heptanoic acid

C25H47N3O7 — CID 10006228

IUPAC(4S)-3-hydroxy-6-methyl-4-[[(2S)-3-methyl-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]pentanoyl]amino]heptanoic acid
SMILESCCC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(O)CC(=O)O)C(C)CC
InChIInChI=1S/C25H47N3O7/c1-10-15(5)20(22(32)26-17(12-14(3)4)18(29)13-19(30)31)27-23(33)21(16(6)11-2)28-24(34)35-25(7,8)9/h14-18,20-21,29H,10-13H2,1-9H3,(H,26,32)(H,27,33)(H,28,34)(H,30,31)/t15?,16?,17-,18?,20-,21-/m0/s1
InChIKeyQJVBGGFSEUUFEP-MLJQLLOASA-N
MW501.67 g/mol
LogP2.82
Rot. Bonds14

About (4S)-3-hydroxy-6-methyl-4-[[(2S)-3-methyl-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]pentanoyl]amino]heptanoic acid

(4S)-3-hydroxy-6-methyl-4-[[(2S)-3-methyl-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]pentanoyl]amino]heptanoic acid (PubChem CID 10006228) has the molecular formula C25H47N3O7 and a molecular weight of 501.67 g/mol. Its IUPAC name is (4S)-3-hydroxy-6-methyl-4-[[(2S)-3-methyl-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]pentanoyl]amino]heptanoic acid.

Molecular Properties

Compound Name(4S)-3-hydroxy-6-methyl-4-[[(2S)-3-methyl-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]pentanoyl]amino]heptanoic acid
PubChem CID10006228
Molecular FormulaC25H47N3O7
Molecular Weight501.67 g/mol
Exact Mass501.34
IUPAC Name(4S)-3-hydroxy-6-methyl-4-[[(2S)-3-methyl-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]pentanoyl]amino]heptanoic acid
SMILESCCC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(O)CC(=O)O)C(C)CC
InChIInChI=1S/C25H47N3O7/c1-10-15(5)20(22(32)26-17(12-14(3)4)18(29)13-19(30)31)27-23(33)21(16(6)11-2)28-24(34)35-25(7,8)9/h14-18,20-21,29H,10-13H2,1-9H3,(H,26,32)(H,27,33)(H,28,34)(H,30,31)/t15?,16?,17-,18?,20-,21-/m0/s1
InChIKeyQJVBGGFSEUUFEP-MLJQLLOASA-N
XLogP2.82
TPSA154.06 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.67
LogP ≤ 52.82
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Analyze (4S)-3-hydroxy-6-methyl-4-[[(2S)-3-methyl-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]pentanoyl]amino]heptanoic acid with MolForge

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Related Compounds

CID 5478883
CID 5478883
CID 5481345
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CID 444340
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CID 11479333
CID 11479333
CID 24916841
CID 24916841
CID 115071
CID 115071
CID 444339
CID 444339
CID 44324999
CID 44324999
CID 44378990
CID 44378990
CID 44381791
CID 44381791
CID 90663445
CID 90663445
CID 118707673
CID 118707673

Frequently Asked Questions

What is the IUPAC name of (4S)-3-hydroxy-6-methyl-4-[[(2S)-3-methyl-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]pentanoyl]amino]heptanoic acid?
The IUPAC name of (4S)-3-hydroxy-6-methyl-4-[[(2S)-3-methyl-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]pentanoyl]amino]heptanoic acid (CID 10006228) is (4S)-3-hydroxy-6-methyl-4-[[(2S)-3-methyl-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]pentanoyl]amino]heptanoic acid.
What is the SMILES notation for (4S)-3-hydroxy-6-methyl-4-[[(2S)-3-methyl-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]pentanoyl]amino]heptanoic acid?
The canonical SMILES for (4S)-3-hydroxy-6-methyl-4-[[(2S)-3-methyl-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]pentanoyl]amino]heptanoic acid is CCC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(O)CC(=O)O)C(C)CC.
What is the InChIKey of (4S)-3-hydroxy-6-methyl-4-[[(2S)-3-methyl-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]pentanoyl]amino]heptanoic acid?
The InChIKey is QJVBGGFSEUUFEP-MLJQLLOASA-N. The full InChI is InChI=1S/C25H47N3O7/c1-10-15(5)20(22(32)26-17(12-14(3)4)18(29)13-19(30)31)27-23(33)21(16(6)11-2)28-24(34)35-25(7,8)9/h14-18,20-21,29H,10-13H2,1-9H3,(H,26,32)(H,27,33)(H,28,34)(H,30,31)/t15?,16?,17-,18?,20-,21-/m0/s1.
What are the key properties of (4S)-3-hydroxy-6-methyl-4-[[(2S)-3-methyl-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]pentanoyl]amino]heptanoic acid?
(4S)-3-hydroxy-6-methyl-4-[[(2S)-3-methyl-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]pentanoyl]amino]heptanoic acid has a molecular weight of 501.67 g/mol, XLogP of 2.82, 14 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-3-hydroxy-6-methyl-4-[[(2S)-3-methyl-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]pentanoyl]amino]heptanoic acid is sourced from PubChem (CID 10006228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).