methyl (3S,4S)-4-[[(2S)-2-[[(3S,4S)-4-[[2-cyclohexyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]acetyl]amino]-3-hydroxy-6-methylheptanoyl]amino]propanoyl]amino]-3-hydroxy-6-methylheptanoate

C42H69N5O10 — CID 90662890

IUPACmethyl (3S,4S)-4-[[(2S)-2-[[(3S,4S)-4-[[2-cyclohexyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]acetyl]amino]-3-hydroxy-6-methylheptanoyl]amino]propanoyl]amino]-3-hydroxy-6-methylheptanoate
SMILESCOC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)C(NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C1CCCCC1
InChIInChI=1S/C42H69N5O10/c1-25(2)20-30(33(48)23-35(50)43-27(5)38(52)44-31(21-26(3)4)34(49)24-36(51)56-9)45-40(54)37(29-18-14-11-15-19-29)47-39(53)32(22-28-16-12-10-13-17-28)46-41(55)57-42(6,7)8/h10,12-13,16-17,25-27,29-34,37,48-49H,11,14-15,18-24H2,1-9H3,(H,43,50)(H,44,52)(H,45,54)(H,46,55)(H,47,53)/t27-,30-,31-,32-,33-,34-,37?/m0/s1
InChIKeyASPCWFGSNWXDNM-ZKLVCABUSA-N
MW804.04 g/mol
LogP3.43
Rot. Bonds21

About methyl (3S,4S)-4-[[(2S)-2-[[(3S,4S)-4-[[2-cyclohexyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]acetyl]amino]-3-hydroxy-6-methylheptanoyl]amino]propanoyl]amino]-3-hydroxy-6-methylheptanoate

methyl (3S,4S)-4-[[(2S)-2-[[(3S,4S)-4-[[2-cyclohexyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]acetyl]amino]-3-hydroxy-6-methylheptanoyl]amino]propanoyl]amino]-3-hydroxy-6-methylheptanoate (PubChem CID 90662890) has the molecular formula C42H69N5O10 and a molecular weight of 804.04 g/mol. Its IUPAC name is methyl (3S,4S)-4-[[(2S)-2-[[(3S,4S)-4-[[2-cyclohexyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]acetyl]amino]-3-hydroxy-6-methylheptanoyl]amino]propanoyl]amino]-3-hydroxy-6-methylheptanoate.

Molecular Properties

Compound Namemethyl (3S,4S)-4-[[(2S)-2-[[(3S,4S)-4-[[2-cyclohexyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]acetyl]amino]-3-hydroxy-6-methylheptanoyl]amino]propanoyl]amino]-3-hydroxy-6-methylheptanoate
PubChem CID90662890
Molecular FormulaC42H69N5O10
Molecular Weight804.04 g/mol
Exact Mass803.50
IUPAC Namemethyl (3S,4S)-4-[[(2S)-2-[[(3S,4S)-4-[[2-cyclohexyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]acetyl]amino]-3-hydroxy-6-methylheptanoyl]amino]propanoyl]amino]-3-hydroxy-6-methylheptanoate
SMILESCOC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)C(NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C1CCCCC1
InChIInChI=1S/C42H69N5O10/c1-25(2)20-30(33(48)23-35(50)43-27(5)38(52)44-31(21-26(3)4)34(49)24-36(51)56-9)45-40(54)37(29-18-14-11-15-19-29)47-39(53)32(22-28-16-12-10-13-17-28)46-41(55)57-42(6,7)8/h10,12-13,16-17,25-27,29-34,37,48-49H,11,14-15,18-24H2,1-9H3,(H,43,50)(H,44,52)(H,45,54)(H,46,55)(H,47,53)/t27-,30-,31-,32-,33-,34-,37?/m0/s1
InChIKeyASPCWFGSNWXDNM-ZKLVCABUSA-N
XLogP3.43
TPSA221.49 Ų
H-Bond Donors7
H-Bond Acceptors10
Rotatable Bonds21
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500804.04
LogP ≤ 53.43
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1010

Analyze methyl (3S,4S)-4-[[(2S)-2-[[(3S,4S)-4-[[2-cyclohexyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]acetyl]amino]-3-hydroxy-6-methylheptanoyl]amino]propanoyl]amino]-3-hydroxy-6-methylheptanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (3S,4S)-4-[[(2S)-2-[[(3S,4S)-4-[[2-cyclohexyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]acetyl]amino]-3-hydroxy-6-methylheptanoyl]amino]propanoyl]amino]-3-hydroxy-6-methylheptanoate?
The IUPAC name of methyl (3S,4S)-4-[[(2S)-2-[[(3S,4S)-4-[[2-cyclohexyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]acetyl]amino]-3-hydroxy-6-methylheptanoyl]amino]propanoyl]amino]-3-hydroxy-6-methylheptanoate (CID 90662890) is methyl (3S,4S)-4-[[(2S)-2-[[(3S,4S)-4-[[2-cyclohexyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]acetyl]amino]-3-hydroxy-6-methylheptanoyl]amino]propanoyl]amino]-3-hydroxy-6-methylheptanoate.
What is the SMILES notation for methyl (3S,4S)-4-[[(2S)-2-[[(3S,4S)-4-[[2-cyclohexyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]acetyl]amino]-3-hydroxy-6-methylheptanoyl]amino]propanoyl]amino]-3-hydroxy-6-methylheptanoate?
The canonical SMILES for methyl (3S,4S)-4-[[(2S)-2-[[(3S,4S)-4-[[2-cyclohexyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]acetyl]amino]-3-hydroxy-6-methylheptanoyl]amino]propanoyl]amino]-3-hydroxy-6-methylheptanoate is COC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)C(NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C1CCCCC1.
What is the InChIKey of methyl (3S,4S)-4-[[(2S)-2-[[(3S,4S)-4-[[2-cyclohexyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]acetyl]amino]-3-hydroxy-6-methylheptanoyl]amino]propanoyl]amino]-3-hydroxy-6-methylheptanoate?
The InChIKey is ASPCWFGSNWXDNM-ZKLVCABUSA-N. The full InChI is InChI=1S/C42H69N5O10/c1-25(2)20-30(33(48)23-35(50)43-27(5)38(52)44-31(21-26(3)4)34(49)24-36(51)56-9)45-40(54)37(29-18-14-11-15-19-29)47-39(53)32(22-28-16-12-10-13-17-28)46-41(55)57-42(6,7)8/h10,12-13,16-17,25-27,29-34,37,48-49H,11,14-15,18-24H2,1-9H3,(H,43,50)(H,44,52)(H,45,54)(H,46,55)(H,47,53)/t27-,30-,31-,32-,33-,34-,37?/m0/s1.
What are the key properties of methyl (3S,4S)-4-[[(2S)-2-[[(3S,4S)-4-[[2-cyclohexyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]acetyl]amino]-3-hydroxy-6-methylheptanoyl]amino]propanoyl]amino]-3-hydroxy-6-methylheptanoate?
methyl (3S,4S)-4-[[(2S)-2-[[(3S,4S)-4-[[2-cyclohexyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]acetyl]amino]-3-hydroxy-6-methylheptanoyl]amino]propanoyl]amino]-3-hydroxy-6-methylheptanoate has a molecular weight of 804.04 g/mol, XLogP of 3.43, 21 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S,4S)-4-[[(2S)-2-[[(3S,4S)-4-[[2-cyclohexyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]acetyl]amino]-3-hydroxy-6-methylheptanoyl]amino]propanoyl]amino]-3-hydroxy-6-methylheptanoate is sourced from PubChem (CID 90662890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).