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

C30H55N3O7 — CID 56671625

IUPACethyl (4S)-4-[[(2S,3R)-2-[[(2S)-3-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]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](CC1CCCCC1)NC(=O)OC(C)(C)C)[C@H](C)CC
InChIInChI=1S/C30H55N3O7/c1-9-20(5)26(28(37)31-22(16-19(3)4)24(34)18-25(35)39-10-2)33-27(36)23(17-21-14-12-11-13-15-21)32-29(38)40-30(6,7)8/h19-24,26,34H,9-18H2,1-8H3,(H,31,37)(H,32,38)(H,33,36)/t20-,22+,23+,24?,26+/m1/s1
InChIKeyFTHJSTXANKAZRW-BMRDAKNSSA-N
MW569.78 g/mol
LogP4.23
Rot. Bonds15

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

ethyl (4S)-4-[[(2S,3R)-2-[[(2S)-3-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxy-6-methylheptanoate (PubChem CID 56671625) has the molecular formula C30H55N3O7 and a molecular weight of 569.78 g/mol. Its IUPAC name is ethyl (4S)-4-[[(2S,3R)-2-[[(2S)-3-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxy-6-methylheptanoate.

Molecular Properties

Compound Nameethyl (4S)-4-[[(2S,3R)-2-[[(2S)-3-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxy-6-methylheptanoate
PubChem CID56671625
Molecular FormulaC30H55N3O7
Molecular Weight569.78 g/mol
Exact Mass569.40
IUPAC Nameethyl (4S)-4-[[(2S,3R)-2-[[(2S)-3-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]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](CC1CCCCC1)NC(=O)OC(C)(C)C)[C@H](C)CC
InChIInChI=1S/C30H55N3O7/c1-9-20(5)26(28(37)31-22(16-19(3)4)24(34)18-25(35)39-10-2)33-27(36)23(17-21-14-12-11-13-15-21)32-29(38)40-30(6,7)8/h19-24,26,34H,9-18H2,1-8H3,(H,31,37)(H,32,38)(H,33,36)/t20-,22+,23+,24?,26+/m1/s1
InChIKeyFTHJSTXANKAZRW-BMRDAKNSSA-N
XLogP4.23
TPSA143.06 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500569.78
LogP ≤ 54.23
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze ethyl (4S)-4-[[(2S,3R)-2-[[(2S)-3-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]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,3R)-2-[[(2S)-3-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxy-6-methylheptanoate?
The IUPAC name of ethyl (4S)-4-[[(2S,3R)-2-[[(2S)-3-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxy-6-methylheptanoate (CID 56671625) is ethyl (4S)-4-[[(2S,3R)-2-[[(2S)-3-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxy-6-methylheptanoate.
What is the SMILES notation for ethyl (4S)-4-[[(2S,3R)-2-[[(2S)-3-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxy-6-methylheptanoate?
The canonical SMILES for ethyl (4S)-4-[[(2S,3R)-2-[[(2S)-3-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]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](CC1CCCCC1)NC(=O)OC(C)(C)C)[C@H](C)CC.
What is the InChIKey of ethyl (4S)-4-[[(2S,3R)-2-[[(2S)-3-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxy-6-methylheptanoate?
The InChIKey is FTHJSTXANKAZRW-BMRDAKNSSA-N. The full InChI is InChI=1S/C30H55N3O7/c1-9-20(5)26(28(37)31-22(16-19(3)4)24(34)18-25(35)39-10-2)33-27(36)23(17-21-14-12-11-13-15-21)32-29(38)40-30(6,7)8/h19-24,26,34H,9-18H2,1-8H3,(H,31,37)(H,32,38)(H,33,36)/t20-,22+,23+,24?,26+/m1/s1.
What are the key properties of ethyl (4S)-4-[[(2S,3R)-2-[[(2S)-3-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxy-6-methylheptanoate?
ethyl (4S)-4-[[(2S,3R)-2-[[(2S)-3-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxy-6-methylheptanoate has a molecular weight of 569.78 g/mol, XLogP of 4.23, 15 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4S)-4-[[(2S,3R)-2-[[(2S)-3-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxy-6-methylheptanoate is sourced from PubChem (CID 56671625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).