benzyl (2R)-2-[[(2S)-2-(carbonochloridoylamino)propanoyl]amino]-5-oxo-5-[[(2S)-1-oxo-1-[(2-oxo-2-phenylmethoxyethyl)amino]-3-[(2R)-3-oxo-3-phenylmethoxy-2-(phenylmethoxycarbonylamino)propyl]sulfanylpropan-2-yl]amino]pentanoate

C46H50ClN5O12S — CID 130272741

IUPACbenzyl (2R)-2-[[(2S)-2-(carbonochloridoylamino)propanoyl]amino]-5-oxo-5-[[(2S)-1-oxo-1-[(2-oxo-2-phenylmethoxyethyl)amino]-3-[(2R)-3-oxo-3-phenylmethoxy-2-(phenylmethoxycarbonylamino)propyl]sulfanylpropan-2-yl]amino]pentanoate
SMILESC[C@H](NC(=O)Cl)C(=O)N[C@H](CCC(=O)N[C@H](CSC[C@H](NC(=O)OCc1ccccc1)C(=O)OCc1ccccc1)C(=O)NCC(=O)OCc1ccccc1)C(=O)OCc1ccccc1
InChIInChI=1S/C46H50ClN5O12S/c1-31(49-45(47)59)41(55)51-36(43(57)62-26-33-16-8-3-9-17-33)22-23-39(53)50-37(42(56)48-24-40(54)61-25-32-14-6-2-7-15-32)29-65-30-38(44(58)63-27-34-18-10-4-11-19-34)52-46(60)64-28-35-20-12-5-13-21-35/h2-21,31,36-38H,22-30H2,1H3,(H,48,56)(H,49,59)(H,50,53)(H,51,55)(H,52,60)/t31-,36+,37+,38-/m0/s1
InChIKeyRIHSDSBWBYDMQI-WZYPDIEDSA-N
MW932.45 g/mol
LogP4.45
Rot. Bonds25

About benzyl (2R)-2-[[(2S)-2-(carbonochloridoylamino)propanoyl]amino]-5-oxo-5-[[(2S)-1-oxo-1-[(2-oxo-2-phenylmethoxyethyl)amino]-3-[(2R)-3-oxo-3-phenylmethoxy-2-(phenylmethoxycarbonylamino)propyl]sulfanylpropan-2-yl]amino]pentanoate

benzyl (2R)-2-[[(2S)-2-(carbonochloridoylamino)propanoyl]amino]-5-oxo-5-[[(2S)-1-oxo-1-[(2-oxo-2-phenylmethoxyethyl)amino]-3-[(2R)-3-oxo-3-phenylmethoxy-2-(phenylmethoxycarbonylamino)propyl]sulfanylpropan-2-yl]amino]pentanoate (PubChem CID 130272741) has the molecular formula C46H50ClN5O12S and a molecular weight of 932.45 g/mol. Its IUPAC name is benzyl (2R)-2-[[(2S)-2-(carbonochloridoylamino)propanoyl]amino]-5-oxo-5-[[(2S)-1-oxo-1-[(2-oxo-2-phenylmethoxyethyl)amino]-3-[(2R)-3-oxo-3-phenylmethoxy-2-(phenylmethoxycarbonylamino)propyl]sulfanylpropan-2-yl]amino]pentanoate.

Molecular Properties

Compound Namebenzyl (2R)-2-[[(2S)-2-(carbonochloridoylamino)propanoyl]amino]-5-oxo-5-[[(2S)-1-oxo-1-[(2-oxo-2-phenylmethoxyethyl)amino]-3-[(2R)-3-oxo-3-phenylmethoxy-2-(phenylmethoxycarbonylamino)propyl]sulfanylpropan-2-yl]amino]pentanoate
PubChem CID130272741
Molecular FormulaC46H50ClN5O12S
Molecular Weight932.45 g/mol
Exact Mass931.29
IUPAC Namebenzyl (2R)-2-[[(2S)-2-(carbonochloridoylamino)propanoyl]amino]-5-oxo-5-[[(2S)-1-oxo-1-[(2-oxo-2-phenylmethoxyethyl)amino]-3-[(2R)-3-oxo-3-phenylmethoxy-2-(phenylmethoxycarbonylamino)propyl]sulfanylpropan-2-yl]amino]pentanoate
SMILESC[C@H](NC(=O)Cl)C(=O)N[C@H](CCC(=O)N[C@H](CSC[C@H](NC(=O)OCc1ccccc1)C(=O)OCc1ccccc1)C(=O)NCC(=O)OCc1ccccc1)C(=O)OCc1ccccc1
InChIInChI=1S/C46H50ClN5O12S/c1-31(49-45(47)59)41(55)51-36(43(57)62-26-33-16-8-3-9-17-33)22-23-39(53)50-37(42(56)48-24-40(54)61-25-32-14-6-2-7-15-32)29-65-30-38(44(58)63-27-34-18-10-4-11-19-34)52-46(60)64-28-35-20-12-5-13-21-35/h2-21,31,36-38H,22-30H2,1H3,(H,48,56)(H,49,59)(H,50,53)(H,51,55)(H,52,60)/t31-,36+,37+,38-/m0/s1
InChIKeyRIHSDSBWBYDMQI-WZYPDIEDSA-N
XLogP4.45
TPSA233.63 Ų
H-Bond Donors5
H-Bond Acceptors13
Rotatable Bonds25
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500932.45
LogP ≤ 54.45
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

Analyze benzyl (2R)-2-[[(2S)-2-(carbonochloridoylamino)propanoyl]amino]-5-oxo-5-[[(2S)-1-oxo-1-[(2-oxo-2-phenylmethoxyethyl)amino]-3-[(2R)-3-oxo-3-phenylmethoxy-2-(phenylmethoxycarbonylamino)propyl]sulfanylpropan-2-yl]amino]pentanoate with MolForge

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Launch Full Analysis

Related Compounds

benzyl (2S)-5-[[(2R)-3-benzylsulfanyl-1-oxo-1-[[2-oxo-2-(2,3,4,5,6-pentachlorophenoxy)ethyl]amino]propan-2-yl]amino]-5-oxo-2-(phenylmethoxycarbonylamino)pentanoate
CID 99653676
dibenzyl 2-[2-(phenylmethoxycarbonylamino)propanoylamino]butanedioate
CID 4086871
benzyl (2S)-5-[[(2S)-3-hydroxy-1-oxo-1-phenylmethoxypropan-2-yl]amino]-5-oxo-2-(phenylmethoxycarbonylamino)pentanoate
CID 11071675
ethyl (4S)-5-[(2-ethoxy-2-oxoethyl)amino]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoate
CID 102461717
benzyl (4S)-5-oxo-5-[[(2S)-1-oxo-1-[[(2S)-1-oxo-1-phenylmethoxypropan-2-yl]amino]propan-2-yl]amino]-4-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]pentanoate
CID 51056041
dibenzyl 2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]pentanedioate
CID 3104557
benzyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-[[(2S)-1-oxo-1-phenylmethoxypropan-2-yl]amino]propyl]sulfanylpropanoate
CID 11193138
tert-butyl (4S)-5-oxo-5-[(2-oxo-2-prop-2-enoxyethyl)amino]-4-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]pentanoate
CID 134322954
dibenzyl (2S)-2-[[2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxypropanoyl]amino]acetyl]amino]pentanedioate
CID 99653741
benzyl N-[(3S)-6-[[(3S)-2,6-dioxoheptan-3-yl]amino]-2,6-dioxohexan-3-yl]carbamate
CID 130398412
2-[[2-[[2-[[2-[[5-oxo-5-phenylmethoxy-2-(phenylmethoxycarbonylamino)pentanoyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]acetic acid
CID 172874798
benzyl (2S)-6-amino-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]hexanoate
CID 102071463

Frequently Asked Questions

What is the IUPAC name of benzyl (2R)-2-[[(2S)-2-(carbonochloridoylamino)propanoyl]amino]-5-oxo-5-[[(2S)-1-oxo-1-[(2-oxo-2-phenylmethoxyethyl)amino]-3-[(2R)-3-oxo-3-phenylmethoxy-2-(phenylmethoxycarbonylamino)propyl]sulfanylpropan-2-yl]amino]pentanoate?
The IUPAC name of benzyl (2R)-2-[[(2S)-2-(carbonochloridoylamino)propanoyl]amino]-5-oxo-5-[[(2S)-1-oxo-1-[(2-oxo-2-phenylmethoxyethyl)amino]-3-[(2R)-3-oxo-3-phenylmethoxy-2-(phenylmethoxycarbonylamino)propyl]sulfanylpropan-2-yl]amino]pentanoate (CID 130272741) is benzyl (2R)-2-[[(2S)-2-(carbonochloridoylamino)propanoyl]amino]-5-oxo-5-[[(2S)-1-oxo-1-[(2-oxo-2-phenylmethoxyethyl)amino]-3-[(2R)-3-oxo-3-phenylmethoxy-2-(phenylmethoxycarbonylamino)propyl]sulfanylpropan-2-yl]amino]pentanoate.
What is the SMILES notation for benzyl (2R)-2-[[(2S)-2-(carbonochloridoylamino)propanoyl]amino]-5-oxo-5-[[(2S)-1-oxo-1-[(2-oxo-2-phenylmethoxyethyl)amino]-3-[(2R)-3-oxo-3-phenylmethoxy-2-(phenylmethoxycarbonylamino)propyl]sulfanylpropan-2-yl]amino]pentanoate?
The canonical SMILES for benzyl (2R)-2-[[(2S)-2-(carbonochloridoylamino)propanoyl]amino]-5-oxo-5-[[(2S)-1-oxo-1-[(2-oxo-2-phenylmethoxyethyl)amino]-3-[(2R)-3-oxo-3-phenylmethoxy-2-(phenylmethoxycarbonylamino)propyl]sulfanylpropan-2-yl]amino]pentanoate is C[C@H](NC(=O)Cl)C(=O)N[C@H](CCC(=O)N[C@H](CSC[C@H](NC(=O)OCc1ccccc1)C(=O)OCc1ccccc1)C(=O)NCC(=O)OCc1ccccc1)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (2R)-2-[[(2S)-2-(carbonochloridoylamino)propanoyl]amino]-5-oxo-5-[[(2S)-1-oxo-1-[(2-oxo-2-phenylmethoxyethyl)amino]-3-[(2R)-3-oxo-3-phenylmethoxy-2-(phenylmethoxycarbonylamino)propyl]sulfanylpropan-2-yl]amino]pentanoate?
The InChIKey is RIHSDSBWBYDMQI-WZYPDIEDSA-N. The full InChI is InChI=1S/C46H50ClN5O12S/c1-31(49-45(47)59)41(55)51-36(43(57)62-26-33-16-8-3-9-17-33)22-23-39(53)50-37(42(56)48-24-40(54)61-25-32-14-6-2-7-15-32)29-65-30-38(44(58)63-27-34-18-10-4-11-19-34)52-46(60)64-28-35-20-12-5-13-21-35/h2-21,31,36-38H,22-30H2,1H3,(H,48,56)(H,49,59)(H,50,53)(H,51,55)(H,52,60)/t31-,36+,37+,38-/m0/s1.
What are the key properties of benzyl (2R)-2-[[(2S)-2-(carbonochloridoylamino)propanoyl]amino]-5-oxo-5-[[(2S)-1-oxo-1-[(2-oxo-2-phenylmethoxyethyl)amino]-3-[(2R)-3-oxo-3-phenylmethoxy-2-(phenylmethoxycarbonylamino)propyl]sulfanylpropan-2-yl]amino]pentanoate?
benzyl (2R)-2-[[(2S)-2-(carbonochloridoylamino)propanoyl]amino]-5-oxo-5-[[(2S)-1-oxo-1-[(2-oxo-2-phenylmethoxyethyl)amino]-3-[(2R)-3-oxo-3-phenylmethoxy-2-(phenylmethoxycarbonylamino)propyl]sulfanylpropan-2-yl]amino]pentanoate has a molecular weight of 932.45 g/mol, XLogP of 4.45, 25 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2R)-2-[[(2S)-2-(carbonochloridoylamino)propanoyl]amino]-5-oxo-5-[[(2S)-1-oxo-1-[(2-oxo-2-phenylmethoxyethyl)amino]-3-[(2R)-3-oxo-3-phenylmethoxy-2-(phenylmethoxycarbonylamino)propyl]sulfanylpropan-2-yl]amino]pentanoate is sourced from PubChem (CID 130272741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).