methyl (2S)-3-methyl-2-[[(2S,3S)-3-methyl-2-[[[(2S)-2-[[(2S)-4-methyl-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]pentanoyl]amino]-3-phenylpropanoyl]amino]carbamoylamino]pentanoyl]amino]butanoate

C39H57N7O9 — CID 11007209

IUPACmethyl (2S)-3-methyl-2-[[(2S,3S)-3-methyl-2-[[[(2S)-2-[[(2S)-4-methyl-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]pentanoyl]amino]-3-phenylpropanoyl]amino]carbamoylamino]pentanoyl]amino]butanoate
SMILESCC[C@H](C)[C@H](NC(=O)NNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)OCc1ccccc1)C(=O)N[C@H](C(=O)OC)C(C)C
InChIInChI=1S/C39H57N7O9/c1-9-25(6)32(36(50)43-31(24(4)5)37(51)54-8)44-38(52)46-45-35(49)30(21-27-16-12-10-13-17-27)42-34(48)29(20-23(2)3)41-33(47)26(7)40-39(53)55-22-28-18-14-11-15-19-28/h10-19,23-26,29-32H,9,20-22H2,1-8H3,(H,40,53)(H,41,47)(H,42,48)(H,43,50)(H,45,49)(H2,44,46,52)/t25-,26-,29-,30-,31-,32-/m0/s1
InChIKeyONHOINLCWRTXCR-DUNHVNQZSA-N
MW767.93 g/mol
LogP2.62
Rot. Bonds19

About methyl (2S)-3-methyl-2-[[(2S,3S)-3-methyl-2-[[[(2S)-2-[[(2S)-4-methyl-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]pentanoyl]amino]-3-phenylpropanoyl]amino]carbamoylamino]pentanoyl]amino]butanoate

methyl (2S)-3-methyl-2-[[(2S,3S)-3-methyl-2-[[[(2S)-2-[[(2S)-4-methyl-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]pentanoyl]amino]-3-phenylpropanoyl]amino]carbamoylamino]pentanoyl]amino]butanoate (PubChem CID 11007209) has the molecular formula C39H57N7O9 and a molecular weight of 767.93 g/mol. Its IUPAC name is methyl (2S)-3-methyl-2-[[(2S,3S)-3-methyl-2-[[[(2S)-2-[[(2S)-4-methyl-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]pentanoyl]amino]-3-phenylpropanoyl]amino]carbamoylamino]pentanoyl]amino]butanoate.

Molecular Properties

Compound Namemethyl (2S)-3-methyl-2-[[(2S,3S)-3-methyl-2-[[[(2S)-2-[[(2S)-4-methyl-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]pentanoyl]amino]-3-phenylpropanoyl]amino]carbamoylamino]pentanoyl]amino]butanoate
PubChem CID11007209
Molecular FormulaC39H57N7O9
Molecular Weight767.93 g/mol
Exact Mass767.42
IUPAC Namemethyl (2S)-3-methyl-2-[[(2S,3S)-3-methyl-2-[[[(2S)-2-[[(2S)-4-methyl-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]pentanoyl]amino]-3-phenylpropanoyl]amino]carbamoylamino]pentanoyl]amino]butanoate
SMILESCC[C@H](C)[C@H](NC(=O)NNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)OCc1ccccc1)C(=O)N[C@H](C(=O)OC)C(C)C
InChIInChI=1S/C39H57N7O9/c1-9-25(6)32(36(50)43-31(24(4)5)37(51)54-8)44-38(52)46-45-35(49)30(21-27-16-12-10-13-17-27)42-34(48)29(20-23(2)3)41-33(47)26(7)40-39(53)55-22-28-18-14-11-15-19-28/h10-19,23-26,29-32H,9,20-22H2,1-8H3,(H,40,53)(H,41,47)(H,42,48)(H,43,50)(H,45,49)(H2,44,46,52)/t25-,26-,29-,30-,31-,32-/m0/s1
InChIKeyONHOINLCWRTXCR-DUNHVNQZSA-N
XLogP2.62
TPSA222.16 Ų
H-Bond Donors7
H-Bond Acceptors9
Rotatable Bonds19
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500767.93
LogP ≤ 52.62
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze methyl (2S)-3-methyl-2-[[(2S,3S)-3-methyl-2-[[[(2S)-2-[[(2S)-4-methyl-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]pentanoyl]amino]-3-phenylpropanoyl]amino]carbamoylamino]pentanoyl]amino]butanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3-methyl-2-[[(2S,3S)-3-methyl-2-[[[(2S)-2-[[(2S)-4-methyl-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]pentanoyl]amino]-3-phenylpropanoyl]amino]carbamoylamino]pentanoyl]amino]butanoate?
The IUPAC name of methyl (2S)-3-methyl-2-[[(2S,3S)-3-methyl-2-[[[(2S)-2-[[(2S)-4-methyl-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]pentanoyl]amino]-3-phenylpropanoyl]amino]carbamoylamino]pentanoyl]amino]butanoate (CID 11007209) is methyl (2S)-3-methyl-2-[[(2S,3S)-3-methyl-2-[[[(2S)-2-[[(2S)-4-methyl-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]pentanoyl]amino]-3-phenylpropanoyl]amino]carbamoylamino]pentanoyl]amino]butanoate.
What is the SMILES notation for methyl (2S)-3-methyl-2-[[(2S,3S)-3-methyl-2-[[[(2S)-2-[[(2S)-4-methyl-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]pentanoyl]amino]-3-phenylpropanoyl]amino]carbamoylamino]pentanoyl]amino]butanoate?
The canonical SMILES for methyl (2S)-3-methyl-2-[[(2S,3S)-3-methyl-2-[[[(2S)-2-[[(2S)-4-methyl-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]pentanoyl]amino]-3-phenylpropanoyl]amino]carbamoylamino]pentanoyl]amino]butanoate is CC[C@H](C)[C@H](NC(=O)NNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)OCc1ccccc1)C(=O)N[C@H](C(=O)OC)C(C)C.
What is the InChIKey of methyl (2S)-3-methyl-2-[[(2S,3S)-3-methyl-2-[[[(2S)-2-[[(2S)-4-methyl-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]pentanoyl]amino]-3-phenylpropanoyl]amino]carbamoylamino]pentanoyl]amino]butanoate?
The InChIKey is ONHOINLCWRTXCR-DUNHVNQZSA-N. The full InChI is InChI=1S/C39H57N7O9/c1-9-25(6)32(36(50)43-31(24(4)5)37(51)54-8)44-38(52)46-45-35(49)30(21-27-16-12-10-13-17-27)42-34(48)29(20-23(2)3)41-33(47)26(7)40-39(53)55-22-28-18-14-11-15-19-28/h10-19,23-26,29-32H,9,20-22H2,1-8H3,(H,40,53)(H,41,47)(H,42,48)(H,43,50)(H,45,49)(H2,44,46,52)/t25-,26-,29-,30-,31-,32-/m0/s1.
What are the key properties of methyl (2S)-3-methyl-2-[[(2S,3S)-3-methyl-2-[[[(2S)-2-[[(2S)-4-methyl-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]pentanoyl]amino]-3-phenylpropanoyl]amino]carbamoylamino]pentanoyl]amino]butanoate?
methyl (2S)-3-methyl-2-[[(2S,3S)-3-methyl-2-[[[(2S)-2-[[(2S)-4-methyl-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]pentanoyl]amino]-3-phenylpropanoyl]amino]carbamoylamino]pentanoyl]amino]butanoate has a molecular weight of 767.93 g/mol, XLogP of 2.62, 19 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-3-methyl-2-[[(2S,3S)-3-methyl-2-[[[(2S)-2-[[(2S)-4-methyl-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]pentanoyl]amino]-3-phenylpropanoyl]amino]carbamoylamino]pentanoyl]amino]butanoate is sourced from PubChem (CID 11007209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).