methyl-[2-[methyl-[(2S)-2-[[(2S)-4-methyl-2-[[(2R)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]pentanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoyl]amino]ethyl]azanium chloride

C37H57ClN6O7 — CID 10580804

IUPACmethyl-[2-[methyl-[(2S)-2-[[(2S)-4-methyl-2-[[(2R)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]pentanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoyl]amino]ethyl]azanium chloride
SMILESC[NH2+]CCN(C)C(=O)[C@H](CCCCNC(=O)OCc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](NC(=O)OCc1ccccc1)C(C)C.[Cl-]
InChIInChI=1S/C37H56N6O7.ClH/c1-26(2)23-31(41-34(45)32(27(3)4)42-37(48)50-25-29-17-11-8-12-18-29)33(44)40-30(35(46)43(6)22-21-38-5)19-13-14-20-39-36(47)49-24-28-15-9-7-10-16-28;/h7-12,15-18,26-27,30-32,38H,13-14,19-25H2,1-6H3,(H,39,47)(H,40,44)(H,41,45)(H,42,48);1H/t30-,31-,32+;/m0./s1
InChIKeyUQEARAFWMXXVSR-JYXRUKSOSA-N
MW733.35 g/mol
LogP-0.29
Rot. Bonds21

About methyl-[2-[methyl-[(2S)-2-[[(2S)-4-methyl-2-[[(2R)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]pentanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoyl]amino]ethyl]azanium chloride

methyl-[2-[methyl-[(2S)-2-[[(2S)-4-methyl-2-[[(2R)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]pentanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoyl]amino]ethyl]azanium chloride (PubChem CID 10580804) has the molecular formula C37H57ClN6O7 and a molecular weight of 733.35 g/mol. Its IUPAC name is methyl-[2-[methyl-[(2S)-2-[[(2S)-4-methyl-2-[[(2R)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]pentanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoyl]amino]ethyl]azanium chloride.

Molecular Properties

Compound Namemethyl-[2-[methyl-[(2S)-2-[[(2S)-4-methyl-2-[[(2R)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]pentanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoyl]amino]ethyl]azanium chloride
PubChem CID10580804
Molecular FormulaC37H57ClN6O7
Molecular Weight733.35 g/mol
Exact Mass732.40
IUPAC Namemethyl-[2-[methyl-[(2S)-2-[[(2S)-4-methyl-2-[[(2R)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]pentanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoyl]amino]ethyl]azanium chloride
SMILESC[NH2+]CCN(C)C(=O)[C@H](CCCCNC(=O)OCc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](NC(=O)OCc1ccccc1)C(C)C.[Cl-]
InChIInChI=1S/C37H56N6O7.ClH/c1-26(2)23-31(41-34(45)32(27(3)4)42-37(48)50-25-29-17-11-8-12-18-29)33(44)40-30(35(46)43(6)22-21-38-5)19-13-14-20-39-36(47)49-24-28-15-9-7-10-16-28;/h7-12,15-18,26-27,30-32,38H,13-14,19-25H2,1-6H3,(H,39,47)(H,40,44)(H,41,45)(H,42,48);1H/t30-,31-,32+;/m0./s1
InChIKeyUQEARAFWMXXVSR-JYXRUKSOSA-N
XLogP-0.29
TPSA171.78 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds21
Heavy Atoms51
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500733.35
LogP ≤ 5-0.29
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze methyl-[2-[methyl-[(2S)-2-[[(2S)-4-methyl-2-[[(2R)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]pentanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoyl]amino]ethyl]azanium chloride with MolForge

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Related Compounds

(2S)-2-[[(2S)-4-methyl-2-[[(2R)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]pentanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoic acid
CID 10461620
benzyl N-[1-[[1-(2-aminoethylamino)-6-[2,6-bis(phenylmethoxycarbonylamino)hexanoylamino]-1-oxohexan-2-yl]amino]-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]carbamate
CID 141217073
methyl (2S)-2-[[(2S)-4-methyl-2-[[(2S)-3-methyl-2-[[(2S)-2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoyl]amino]butanoyl]amino]pentanoyl]amino]-3-phenylpropanoate
CID 24777678
2-[[(2R)-2,6-bis(phenylmethoxycarbonylamino)hexanoyl]-methylamino]acetic acid
CID 166903633
methyl (2S)-2-[[(2S)-2-[[(2S)-2,6-bis(phenylmethoxycarbonylamino)hexanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoate
CID 129176054
benzyl N-[(2S)-3-methyl-1-[[(2S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxo-1-[(4,4,4-trifluoro-3-oxobutan-2-yl)amino]hexan-2-yl]amino]-1-oxobutan-2-yl]carbamate
CID 102274146
benzyl N-[(2S)-3-methyl-1-[8-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]octylamino]-1-oxobutan-2-yl]carbamate
CID 71491089
benzyl N-[(2S)-3-methyl-1-[7-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]heptylamino]-1-oxobutan-2-yl]carbamate
CID 71491088
benzyl (2S)-3-methyl-2-[[(2S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(phenylmethoxycarbonylamino)hexanoyl]amino]butanoate
CID 178180173
benzyl N-[(2S)-1-[[(2S)-1-[[6-(dimethylamino)-1-fluoro-2-hydroxy-6-oxohexan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 69053643
(2S)-6-amino-2-[[(2R)-1-[[(2S)-1-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]carbamoylamino]hexanoic acid
CID 59187358
benzyl N-[(2S)-1-(4-hydroxybutylamino)-3-methyl-1-oxobutan-2-yl]carbamate
CID 10687296

Frequently Asked Questions

What is the IUPAC name of methyl-[2-[methyl-[(2S)-2-[[(2S)-4-methyl-2-[[(2R)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]pentanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoyl]amino]ethyl]azanium chloride?
The IUPAC name of methyl-[2-[methyl-[(2S)-2-[[(2S)-4-methyl-2-[[(2R)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]pentanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoyl]amino]ethyl]azanium chloride (CID 10580804) is methyl-[2-[methyl-[(2S)-2-[[(2S)-4-methyl-2-[[(2R)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]pentanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoyl]amino]ethyl]azanium chloride.
What is the SMILES notation for methyl-[2-[methyl-[(2S)-2-[[(2S)-4-methyl-2-[[(2R)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]pentanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoyl]amino]ethyl]azanium chloride?
The canonical SMILES for methyl-[2-[methyl-[(2S)-2-[[(2S)-4-methyl-2-[[(2R)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]pentanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoyl]amino]ethyl]azanium chloride is C[NH2+]CCN(C)C(=O)[C@H](CCCCNC(=O)OCc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](NC(=O)OCc1ccccc1)C(C)C.[Cl-].
What is the InChIKey of methyl-[2-[methyl-[(2S)-2-[[(2S)-4-methyl-2-[[(2R)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]pentanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoyl]amino]ethyl]azanium chloride?
The InChIKey is UQEARAFWMXXVSR-JYXRUKSOSA-N. The full InChI is InChI=1S/C37H56N6O7.ClH/c1-26(2)23-31(41-34(45)32(27(3)4)42-37(48)50-25-29-17-11-8-12-18-29)33(44)40-30(35(46)43(6)22-21-38-5)19-13-14-20-39-36(47)49-24-28-15-9-7-10-16-28;/h7-12,15-18,26-27,30-32,38H,13-14,19-25H2,1-6H3,(H,39,47)(H,40,44)(H,41,45)(H,42,48);1H/t30-,31-,32+;/m0./s1.
What are the key properties of methyl-[2-[methyl-[(2S)-2-[[(2S)-4-methyl-2-[[(2R)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]pentanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoyl]amino]ethyl]azanium chloride?
methyl-[2-[methyl-[(2S)-2-[[(2S)-4-methyl-2-[[(2R)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]pentanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoyl]amino]ethyl]azanium chloride has a molecular weight of 733.35 g/mol, XLogP of -0.29, 21 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl-[2-[methyl-[(2S)-2-[[(2S)-4-methyl-2-[[(2R)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]pentanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoyl]amino]ethyl]azanium chloride is sourced from PubChem (CID 10580804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).