benzyl (2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoate

C35H42N4O7 — CID 15755300

IUPACbenzyl (2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoate
SMILESCC(C)(C)OC(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)OCc1ccccc1
InChIInChI=1S/C35H42N4O7/c1-35(2,3)46-34(44)39-27(19-20-30(36)40)31(41)37-28(21-24-13-7-4-8-14-24)32(42)38-29(22-25-15-9-5-10-16-25)33(43)45-23-26-17-11-6-12-18-26/h4-18,27-29H,19-23H2,1-3H3,(H2,36,40)(H,37,41)(H,38,42)(H,39,44)/t27-,28-,29-/m0/s1
InChIKeyHMADXAQGJPJKOM-AWCRTANDSA-N
MW630.74 g/mol
LogP3.34
Rot. Bonds15

About benzyl (2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoate

benzyl (2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoate (PubChem CID 15755300) has the molecular formula C35H42N4O7 and a molecular weight of 630.74 g/mol. Its IUPAC name is benzyl (2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoate.

Molecular Properties

Compound Namebenzyl (2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoate
PubChem CID15755300
Molecular FormulaC35H42N4O7
Molecular Weight630.74 g/mol
Exact Mass630.31
IUPAC Namebenzyl (2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoate
SMILESCC(C)(C)OC(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)OCc1ccccc1
InChIInChI=1S/C35H42N4O7/c1-35(2,3)46-34(44)39-27(19-20-30(36)40)31(41)37-28(21-24-13-7-4-8-14-24)32(42)38-29(22-25-15-9-5-10-16-25)33(43)45-23-26-17-11-6-12-18-26/h4-18,27-29H,19-23H2,1-3H3,(H2,36,40)(H,37,41)(H,38,42)(H,39,44)/t27-,28-,29-/m0/s1
InChIKeyHMADXAQGJPJKOM-AWCRTANDSA-N
XLogP3.34
TPSA165.92 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500630.74
LogP ≤ 53.34
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze benzyl (2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoate?
The IUPAC name of benzyl (2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoate (CID 15755300) is benzyl (2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoate.
What is the SMILES notation for benzyl (2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoate?
The canonical SMILES for benzyl (2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoate is CC(C)(C)OC(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoate?
The InChIKey is HMADXAQGJPJKOM-AWCRTANDSA-N. The full InChI is InChI=1S/C35H42N4O7/c1-35(2,3)46-34(44)39-27(19-20-30(36)40)31(41)37-28(21-24-13-7-4-8-14-24)32(42)38-29(22-25-15-9-5-10-16-25)33(43)45-23-26-17-11-6-12-18-26/h4-18,27-29H,19-23H2,1-3H3,(H2,36,40)(H,37,41)(H,38,42)(H,39,44)/t27-,28-,29-/m0/s1.
What are the key properties of benzyl (2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoate?
benzyl (2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoate has a molecular weight of 630.74 g/mol, XLogP of 3.34, 15 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoate is sourced from PubChem (CID 15755300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).