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

C29H53N3O7 — CID 71454447

IUPACethyl (4S)-4-[[(2S,3S)-2-[[(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-3-methylpentanoyl]amino]-3-hydroxy-6-methylheptanoate
SMILESCCOC(=O)CC(O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)OC(C)(C)C)C1CCCCC1)[C@@H](C)CC
InChIInChI=1S/C29H53N3O7/c1-9-19(5)24(26(35)30-21(16-18(3)4)22(33)17-23(34)38-10-2)31-27(36)25(20-14-12-11-13-15-20)32-28(37)39-29(6,7)8/h18-22,24-25,33H,9-17H2,1-8H3,(H,30,35)(H,31,36)(H,32,37)/t19-,21-,22?,24-,25-/m0/s1
InChIKeyIVZIEQBJFWEIMD-LGCXHFNYSA-N
MW555.76 g/mol
LogP3.84
Rot. Bonds14

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

ethyl (4S)-4-[[(2S,3S)-2-[[(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-3-methylpentanoyl]amino]-3-hydroxy-6-methylheptanoate (PubChem CID 71454447) has the molecular formula C29H53N3O7 and a molecular weight of 555.76 g/mol. Its IUPAC name is ethyl (4S)-4-[[(2S,3S)-2-[[(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-3-methylpentanoyl]amino]-3-hydroxy-6-methylheptanoate.

Molecular Properties

Compound Nameethyl (4S)-4-[[(2S,3S)-2-[[(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-3-methylpentanoyl]amino]-3-hydroxy-6-methylheptanoate
PubChem CID71454447
Molecular FormulaC29H53N3O7
Molecular Weight555.76 g/mol
Exact Mass555.39
IUPAC Nameethyl (4S)-4-[[(2S,3S)-2-[[(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-3-methylpentanoyl]amino]-3-hydroxy-6-methylheptanoate
SMILESCCOC(=O)CC(O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)OC(C)(C)C)C1CCCCC1)[C@@H](C)CC
InChIInChI=1S/C29H53N3O7/c1-9-19(5)24(26(35)30-21(16-18(3)4)22(33)17-23(34)38-10-2)31-27(36)25(20-14-12-11-13-15-20)32-28(37)39-29(6,7)8/h18-22,24-25,33H,9-17H2,1-8H3,(H,30,35)(H,31,36)(H,32,37)/t19-,21-,22?,24-,25-/m0/s1
InChIKeyIVZIEQBJFWEIMD-LGCXHFNYSA-N
XLogP3.84
TPSA143.06 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.76
LogP ≤ 53.84
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of ethyl (4S)-4-[[(2S,3S)-2-[[(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-3-methylpentanoyl]amino]-3-hydroxy-6-methylheptanoate?
The IUPAC name of ethyl (4S)-4-[[(2S,3S)-2-[[(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-3-methylpentanoyl]amino]-3-hydroxy-6-methylheptanoate (CID 71454447) is ethyl (4S)-4-[[(2S,3S)-2-[[(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-3-methylpentanoyl]amino]-3-hydroxy-6-methylheptanoate.
What is the SMILES notation for ethyl (4S)-4-[[(2S,3S)-2-[[(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-3-methylpentanoyl]amino]-3-hydroxy-6-methylheptanoate?
The canonical SMILES for ethyl (4S)-4-[[(2S,3S)-2-[[(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-3-methylpentanoyl]amino]-3-hydroxy-6-methylheptanoate is CCOC(=O)CC(O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)OC(C)(C)C)C1CCCCC1)[C@@H](C)CC.
What is the InChIKey of ethyl (4S)-4-[[(2S,3S)-2-[[(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-3-methylpentanoyl]amino]-3-hydroxy-6-methylheptanoate?
The InChIKey is IVZIEQBJFWEIMD-LGCXHFNYSA-N. The full InChI is InChI=1S/C29H53N3O7/c1-9-19(5)24(26(35)30-21(16-18(3)4)22(33)17-23(34)38-10-2)31-27(36)25(20-14-12-11-13-15-20)32-28(37)39-29(6,7)8/h18-22,24-25,33H,9-17H2,1-8H3,(H,30,35)(H,31,36)(H,32,37)/t19-,21-,22?,24-,25-/m0/s1.
What are the key properties of ethyl (4S)-4-[[(2S,3S)-2-[[(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-3-methylpentanoyl]amino]-3-hydroxy-6-methylheptanoate?
ethyl (4S)-4-[[(2S,3S)-2-[[(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-3-methylpentanoyl]amino]-3-hydroxy-6-methylheptanoate has a molecular weight of 555.76 g/mol, XLogP of 3.84, 14 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4S)-4-[[(2S,3S)-2-[[(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-3-methylpentanoyl]amino]-3-hydroxy-6-methylheptanoate is sourced from PubChem (CID 71454447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).