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

C44H67N5O11 — CID 90662887

IUPACmethyl (3S,4S)-3-hydroxy-4-[[(2S)-2-[[(3S,4S)-3-hydroxy-6-methyl-4-[[(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-3-phenylmethoxypropanoyl]amino]heptanoyl]amino]propanoyl]amino]-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@H](COCc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C44H67N5O11/c1-27(2)20-32(36(50)23-38(52)45-29(5)40(54)46-33(21-28(3)4)37(51)24-39(53)58-9)47-42(56)35(26-59-25-31-18-14-11-15-19-31)48-41(55)34(22-30-16-12-10-13-17-30)49-43(57)60-44(6,7)8/h10-19,27-29,32-37,50-51H,20-26H2,1-9H3,(H,45,52)(H,46,54)(H,47,56)(H,48,55)(H,49,57)/t29-,32-,33-,34-,35-,36-,37-/m0/s1
InChIKeyVMOWTFKEBHEKNC-XJBRGVOTSA-N
MW842.04 g/mol
LogP3.07
Rot. Bonds24

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

methyl (3S,4S)-3-hydroxy-4-[[(2S)-2-[[(3S,4S)-3-hydroxy-6-methyl-4-[[(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-3-phenylmethoxypropanoyl]amino]heptanoyl]amino]propanoyl]amino]-6-methylheptanoate (PubChem CID 90662887) has the molecular formula C44H67N5O11 and a molecular weight of 842.04 g/mol. Its IUPAC name is methyl (3S,4S)-3-hydroxy-4-[[(2S)-2-[[(3S,4S)-3-hydroxy-6-methyl-4-[[(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-3-phenylmethoxypropanoyl]amino]heptanoyl]amino]propanoyl]amino]-6-methylheptanoate.

Molecular Properties

Compound Namemethyl (3S,4S)-3-hydroxy-4-[[(2S)-2-[[(3S,4S)-3-hydroxy-6-methyl-4-[[(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-3-phenylmethoxypropanoyl]amino]heptanoyl]amino]propanoyl]amino]-6-methylheptanoate
PubChem CID90662887
Molecular FormulaC44H67N5O11
Molecular Weight842.04 g/mol
Exact Mass841.48
IUPAC Namemethyl (3S,4S)-3-hydroxy-4-[[(2S)-2-[[(3S,4S)-3-hydroxy-6-methyl-4-[[(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-3-phenylmethoxypropanoyl]amino]heptanoyl]amino]propanoyl]amino]-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@H](COCc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C44H67N5O11/c1-27(2)20-32(36(50)23-38(52)45-29(5)40(54)46-33(21-28(3)4)37(51)24-39(53)58-9)47-42(56)35(26-59-25-31-18-14-11-15-19-31)48-41(55)34(22-30-16-12-10-13-17-30)49-43(57)60-44(6,7)8/h10-19,27-29,32-37,50-51H,20-26H2,1-9H3,(H,45,52)(H,46,54)(H,47,56)(H,48,55)(H,49,57)/t29-,32-,33-,34-,35-,36-,37-/m0/s1
InChIKeyVMOWTFKEBHEKNC-XJBRGVOTSA-N
XLogP3.07
TPSA230.72 Ų
H-Bond Donors7
H-Bond Acceptors11
Rotatable Bonds24
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500842.04
LogP ≤ 53.07
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1011

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

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Frequently Asked Questions

What is the IUPAC name of methyl (3S,4S)-3-hydroxy-4-[[(2S)-2-[[(3S,4S)-3-hydroxy-6-methyl-4-[[(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-3-phenylmethoxypropanoyl]amino]heptanoyl]amino]propanoyl]amino]-6-methylheptanoate?
The IUPAC name of methyl (3S,4S)-3-hydroxy-4-[[(2S)-2-[[(3S,4S)-3-hydroxy-6-methyl-4-[[(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-3-phenylmethoxypropanoyl]amino]heptanoyl]amino]propanoyl]amino]-6-methylheptanoate (CID 90662887) is methyl (3S,4S)-3-hydroxy-4-[[(2S)-2-[[(3S,4S)-3-hydroxy-6-methyl-4-[[(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-3-phenylmethoxypropanoyl]amino]heptanoyl]amino]propanoyl]amino]-6-methylheptanoate.
What is the SMILES notation for methyl (3S,4S)-3-hydroxy-4-[[(2S)-2-[[(3S,4S)-3-hydroxy-6-methyl-4-[[(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-3-phenylmethoxypropanoyl]amino]heptanoyl]amino]propanoyl]amino]-6-methylheptanoate?
The canonical SMILES for methyl (3S,4S)-3-hydroxy-4-[[(2S)-2-[[(3S,4S)-3-hydroxy-6-methyl-4-[[(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-3-phenylmethoxypropanoyl]amino]heptanoyl]amino]propanoyl]amino]-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@H](COCc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C.
What is the InChIKey of methyl (3S,4S)-3-hydroxy-4-[[(2S)-2-[[(3S,4S)-3-hydroxy-6-methyl-4-[[(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-3-phenylmethoxypropanoyl]amino]heptanoyl]amino]propanoyl]amino]-6-methylheptanoate?
The InChIKey is VMOWTFKEBHEKNC-XJBRGVOTSA-N. The full InChI is InChI=1S/C44H67N5O11/c1-27(2)20-32(36(50)23-38(52)45-29(5)40(54)46-33(21-28(3)4)37(51)24-39(53)58-9)47-42(56)35(26-59-25-31-18-14-11-15-19-31)48-41(55)34(22-30-16-12-10-13-17-30)49-43(57)60-44(6,7)8/h10-19,27-29,32-37,50-51H,20-26H2,1-9H3,(H,45,52)(H,46,54)(H,47,56)(H,48,55)(H,49,57)/t29-,32-,33-,34-,35-,36-,37-/m0/s1.
What are the key properties of methyl (3S,4S)-3-hydroxy-4-[[(2S)-2-[[(3S,4S)-3-hydroxy-6-methyl-4-[[(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-3-phenylmethoxypropanoyl]amino]heptanoyl]amino]propanoyl]amino]-6-methylheptanoate?
methyl (3S,4S)-3-hydroxy-4-[[(2S)-2-[[(3S,4S)-3-hydroxy-6-methyl-4-[[(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-3-phenylmethoxypropanoyl]amino]heptanoyl]amino]propanoyl]amino]-6-methylheptanoate has a molecular weight of 842.04 g/mol, XLogP of 3.07, 24 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S,4S)-3-hydroxy-4-[[(2S)-2-[[(3S,4S)-3-hydroxy-6-methyl-4-[[(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-3-phenylmethoxypropanoyl]amino]heptanoyl]amino]propanoyl]amino]-6-methylheptanoate is sourced from PubChem (CID 90662887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).