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

C39H65N5O11 — CID 90662891

IUPACmethyl (3S,4S)-4-[[(2S)-2-[[(3S,4S)-4-[[(2S)-3-ethoxy-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]propanoyl]amino]-3-hydroxy-6-methylheptanoyl]amino]propanoyl]amino]-3-hydroxy-6-methylheptanoate
SMILESCCOC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)N[C@@H](CC(C)C)[C@@H](O)CC(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)[C@@H](O)CC(=O)OC
InChIInChI=1S/C39H65N5O11/c1-11-54-22-30(43-36(50)29(19-26-15-13-12-14-16-26)44-38(52)55-39(7,8)9)37(51)42-27(17-23(2)3)31(45)20-33(47)40-25(6)35(49)41-28(18-24(4)5)32(46)21-34(48)53-10/h12-16,23-25,27-32,45-46H,11,17-22H2,1-10H3,(H,40,47)(H,41,49)(H,42,51)(H,43,50)(H,44,52)/t25-,27-,28-,29-,30-,31-,32-/m0/s1
InChIKeyXSDVWPQHEWMWKF-CXZRMZRFSA-N
MW779.97 g/mol
LogP1.89
Rot. Bonds23

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

methyl (3S,4S)-4-[[(2S)-2-[[(3S,4S)-4-[[(2S)-3-ethoxy-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]propanoyl]amino]-3-hydroxy-6-methylheptanoyl]amino]propanoyl]amino]-3-hydroxy-6-methylheptanoate (PubChem CID 90662891) has the molecular formula C39H65N5O11 and a molecular weight of 779.97 g/mol. Its IUPAC name is methyl (3S,4S)-4-[[(2S)-2-[[(3S,4S)-4-[[(2S)-3-ethoxy-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]propanoyl]amino]-3-hydroxy-6-methylheptanoyl]amino]propanoyl]amino]-3-hydroxy-6-methylheptanoate.

Molecular Properties

Compound Namemethyl (3S,4S)-4-[[(2S)-2-[[(3S,4S)-4-[[(2S)-3-ethoxy-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]propanoyl]amino]-3-hydroxy-6-methylheptanoyl]amino]propanoyl]amino]-3-hydroxy-6-methylheptanoate
PubChem CID90662891
Molecular FormulaC39H65N5O11
Molecular Weight779.97 g/mol
Exact Mass779.47
IUPAC Namemethyl (3S,4S)-4-[[(2S)-2-[[(3S,4S)-4-[[(2S)-3-ethoxy-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]propanoyl]amino]-3-hydroxy-6-methylheptanoyl]amino]propanoyl]amino]-3-hydroxy-6-methylheptanoate
SMILESCCOC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)N[C@@H](CC(C)C)[C@@H](O)CC(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)[C@@H](O)CC(=O)OC
InChIInChI=1S/C39H65N5O11/c1-11-54-22-30(43-36(50)29(19-26-15-13-12-14-16-26)44-38(52)55-39(7,8)9)37(51)42-27(17-23(2)3)31(45)20-33(47)40-25(6)35(49)41-28(18-24(4)5)32(46)21-34(48)53-10/h12-16,23-25,27-32,45-46H,11,17-22H2,1-10H3,(H,40,47)(H,41,49)(H,42,51)(H,43,50)(H,44,52)/t25-,27-,28-,29-,30-,31-,32-/m0/s1
InChIKeyXSDVWPQHEWMWKF-CXZRMZRFSA-N
XLogP1.89
TPSA230.72 Ų
H-Bond Donors7
H-Bond Acceptors11
Rotatable Bonds23
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500779.97
LogP ≤ 51.89
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1011

Analyze methyl (3S,4S)-4-[[(2S)-2-[[(3S,4S)-4-[[(2S)-3-ethoxy-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]propanoyl]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-[[(2S)-3-ethoxy-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]propanoyl]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-[[(2S)-3-ethoxy-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]propanoyl]amino]-3-hydroxy-6-methylheptanoyl]amino]propanoyl]amino]-3-hydroxy-6-methylheptanoate (CID 90662891) is methyl (3S,4S)-4-[[(2S)-2-[[(3S,4S)-4-[[(2S)-3-ethoxy-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]propanoyl]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-[[(2S)-3-ethoxy-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]propanoyl]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-[[(2S)-3-ethoxy-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]propanoyl]amino]-3-hydroxy-6-methylheptanoyl]amino]propanoyl]amino]-3-hydroxy-6-methylheptanoate is CCOC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)N[C@@H](CC(C)C)[C@@H](O)CC(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)[C@@H](O)CC(=O)OC.
What is the InChIKey of methyl (3S,4S)-4-[[(2S)-2-[[(3S,4S)-4-[[(2S)-3-ethoxy-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]propanoyl]amino]-3-hydroxy-6-methylheptanoyl]amino]propanoyl]amino]-3-hydroxy-6-methylheptanoate?
The InChIKey is XSDVWPQHEWMWKF-CXZRMZRFSA-N. The full InChI is InChI=1S/C39H65N5O11/c1-11-54-22-30(43-36(50)29(19-26-15-13-12-14-16-26)44-38(52)55-39(7,8)9)37(51)42-27(17-23(2)3)31(45)20-33(47)40-25(6)35(49)41-28(18-24(4)5)32(46)21-34(48)53-10/h12-16,23-25,27-32,45-46H,11,17-22H2,1-10H3,(H,40,47)(H,41,49)(H,42,51)(H,43,50)(H,44,52)/t25-,27-,28-,29-,30-,31-,32-/m0/s1.
What are the key properties of methyl (3S,4S)-4-[[(2S)-2-[[(3S,4S)-4-[[(2S)-3-ethoxy-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]propanoyl]amino]-3-hydroxy-6-methylheptanoyl]amino]propanoyl]amino]-3-hydroxy-6-methylheptanoate?
methyl (3S,4S)-4-[[(2S)-2-[[(3S,4S)-4-[[(2S)-3-ethoxy-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]propanoyl]amino]-3-hydroxy-6-methylheptanoyl]amino]propanoyl]amino]-3-hydroxy-6-methylheptanoate has a molecular weight of 779.97 g/mol, XLogP of 1.89, 23 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S,4S)-4-[[(2S)-2-[[(3S,4S)-4-[[(2S)-3-ethoxy-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]propanoyl]amino]-3-hydroxy-6-methylheptanoyl]amino]propanoyl]amino]-3-hydroxy-6-methylheptanoate is sourced from PubChem (CID 90662891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).