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

C36H59N7O9 — CID 10887117

IUPACmethyl (2S)-3-methyl-2-[[(2S,3S)-3-methyl-2-[[[(2S,3S)-3-methyl-2-[[(2S)-4-methyl-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]pentanoyl]amino]pentanoyl]amino]carbamoylamino]pentanoyl]amino]butanoate
SMILESCC[C@H](C)[C@H](NC(=O)NNC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)OCc1ccccc1)[C@@H](C)CC)C(=O)N[C@H](C(=O)OC)C(C)C
InChIInChI=1S/C36H59N7O9/c1-11-22(7)28(32(46)39-27(21(5)6)34(48)51-10)41-35(49)43-42-33(47)29(23(8)12-2)40-31(45)26(18-20(3)4)38-30(44)24(9)37-36(50)52-19-25-16-14-13-15-17-25/h13-17,20-24,26-29H,11-12,18-19H2,1-10H3,(H,37,50)(H,38,44)(H,39,46)(H,40,45)(H,42,47)(H2,41,43,49)/t22-,23-,24-,26-,27-,28-,29-/m0/s1
InChIKeyHGMOIJOFHZHWKH-ZQGXUALKSA-N
MW733.91 g/mol
LogP2.42
Rot. Bonds19

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

methyl (2S)-3-methyl-2-[[(2S,3S)-3-methyl-2-[[[(2S,3S)-3-methyl-2-[[(2S)-4-methyl-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]pentanoyl]amino]pentanoyl]amino]carbamoylamino]pentanoyl]amino]butanoate (PubChem CID 10887117) has the molecular formula C36H59N7O9 and a molecular weight of 733.91 g/mol. Its IUPAC name is methyl (2S)-3-methyl-2-[[(2S,3S)-3-methyl-2-[[[(2S,3S)-3-methyl-2-[[(2S)-4-methyl-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]pentanoyl]amino]pentanoyl]amino]carbamoylamino]pentanoyl]amino]butanoate.

Molecular Properties

Compound Namemethyl (2S)-3-methyl-2-[[(2S,3S)-3-methyl-2-[[[(2S,3S)-3-methyl-2-[[(2S)-4-methyl-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]pentanoyl]amino]pentanoyl]amino]carbamoylamino]pentanoyl]amino]butanoate
PubChem CID10887117
Molecular FormulaC36H59N7O9
Molecular Weight733.91 g/mol
Exact Mass733.44
IUPAC Namemethyl (2S)-3-methyl-2-[[(2S,3S)-3-methyl-2-[[[(2S,3S)-3-methyl-2-[[(2S)-4-methyl-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]pentanoyl]amino]pentanoyl]amino]carbamoylamino]pentanoyl]amino]butanoate
SMILESCC[C@H](C)[C@H](NC(=O)NNC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)OCc1ccccc1)[C@@H](C)CC)C(=O)N[C@H](C(=O)OC)C(C)C
InChIInChI=1S/C36H59N7O9/c1-11-22(7)28(32(46)39-27(21(5)6)34(48)51-10)41-35(49)43-42-33(47)29(23(8)12-2)40-31(45)26(18-20(3)4)38-30(44)24(9)37-36(50)52-19-25-16-14-13-15-17-25/h13-17,20-24,26-29H,11-12,18-19H2,1-10H3,(H,37,50)(H,38,44)(H,39,46)(H,40,45)(H,42,47)(H2,41,43,49)/t22-,23-,24-,26-,27-,28-,29-/m0/s1
InChIKeyHGMOIJOFHZHWKH-ZQGXUALKSA-N
XLogP2.42
TPSA222.16 Ų
H-Bond Donors7
H-Bond Acceptors9
Rotatable Bonds19
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500733.91
LogP ≤ 52.42
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,3S)-3-methyl-2-[[(2S)-4-methyl-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]pentanoyl]amino]pentanoyl]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,3S)-3-methyl-2-[[(2S)-4-methyl-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]pentanoyl]amino]pentanoyl]amino]carbamoylamino]pentanoyl]amino]butanoate?
The IUPAC name of methyl (2S)-3-methyl-2-[[(2S,3S)-3-methyl-2-[[[(2S,3S)-3-methyl-2-[[(2S)-4-methyl-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]pentanoyl]amino]pentanoyl]amino]carbamoylamino]pentanoyl]amino]butanoate (CID 10887117) is methyl (2S)-3-methyl-2-[[(2S,3S)-3-methyl-2-[[[(2S,3S)-3-methyl-2-[[(2S)-4-methyl-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]pentanoyl]amino]pentanoyl]amino]carbamoylamino]pentanoyl]amino]butanoate.
What is the SMILES notation for methyl (2S)-3-methyl-2-[[(2S,3S)-3-methyl-2-[[[(2S,3S)-3-methyl-2-[[(2S)-4-methyl-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]pentanoyl]amino]pentanoyl]amino]carbamoylamino]pentanoyl]amino]butanoate?
The canonical SMILES for methyl (2S)-3-methyl-2-[[(2S,3S)-3-methyl-2-[[[(2S,3S)-3-methyl-2-[[(2S)-4-methyl-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]pentanoyl]amino]pentanoyl]amino]carbamoylamino]pentanoyl]amino]butanoate is CC[C@H](C)[C@H](NC(=O)NNC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)OCc1ccccc1)[C@@H](C)CC)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,3S)-3-methyl-2-[[(2S)-4-methyl-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]pentanoyl]amino]pentanoyl]amino]carbamoylamino]pentanoyl]amino]butanoate?
The InChIKey is HGMOIJOFHZHWKH-ZQGXUALKSA-N. The full InChI is InChI=1S/C36H59N7O9/c1-11-22(7)28(32(46)39-27(21(5)6)34(48)51-10)41-35(49)43-42-33(47)29(23(8)12-2)40-31(45)26(18-20(3)4)38-30(44)24(9)37-36(50)52-19-25-16-14-13-15-17-25/h13-17,20-24,26-29H,11-12,18-19H2,1-10H3,(H,37,50)(H,38,44)(H,39,46)(H,40,45)(H,42,47)(H2,41,43,49)/t22-,23-,24-,26-,27-,28-,29-/m0/s1.
What are the key properties of methyl (2S)-3-methyl-2-[[(2S,3S)-3-methyl-2-[[[(2S,3S)-3-methyl-2-[[(2S)-4-methyl-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]pentanoyl]amino]pentanoyl]amino]carbamoylamino]pentanoyl]amino]butanoate?
methyl (2S)-3-methyl-2-[[(2S,3S)-3-methyl-2-[[[(2S,3S)-3-methyl-2-[[(2S)-4-methyl-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]pentanoyl]amino]pentanoyl]amino]carbamoylamino]pentanoyl]amino]butanoate has a molecular weight of 733.91 g/mol, XLogP of 2.42, 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,3S)-3-methyl-2-[[(2S)-4-methyl-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]pentanoyl]amino]pentanoyl]amino]carbamoylamino]pentanoyl]amino]butanoate is sourced from PubChem (CID 10887117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).