benzyl N-[(2S)-1-[(2S)-2-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-[[amino(nitramido)methylidene]amino]-1-oxopentan-2-yl]carbamate

C46H54N10O10 — CID 131710597

IUPACbenzyl N-[(2S)-1-[(2S)-2-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-[[amino(nitramido)methylidene]amino]-1-oxopentan-2-yl]carbamate
SMILESNC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCC/N=C(\N)N[N+](=O)[O-])NC(=O)OCc1ccccc1
InChIInChI=1S/C46H54N10O10/c47-40(58)36(26-32-20-22-34(57)23-21-32)50-41(59)37(27-30-12-4-1-5-13-30)51-42(60)38(28-31-14-6-2-7-15-31)52-43(61)39-19-11-25-55(39)44(62)35(18-10-24-49-45(48)54-56(64)65)53-46(63)66-29-33-16-8-3-9-17-33/h1-9,12-17,20-23,35-39,57H,10-11,18-19,24-29H2,(H2,47,58)(H,50,59)(H,51,60)(H,52,61)(H,53,63)(H3,48,49,54)/t35-,36-,37-,38-,39-/m0/s1
InChIKeySPCDMIJBCYJDNP-MQDBWYGVSA-N
MW907.00 g/mol
LogP1.52
Rot. Bonds22

About benzyl N-[(2S)-1-[(2S)-2-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-[[amino(nitramido)methylidene]amino]-1-oxopentan-2-yl]carbamate

benzyl N-[(2S)-1-[(2S)-2-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-[[amino(nitramido)methylidene]amino]-1-oxopentan-2-yl]carbamate (PubChem CID 131710597) has the molecular formula C46H54N10O10 and a molecular weight of 907.00 g/mol. Its IUPAC name is benzyl N-[(2S)-1-[(2S)-2-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-[[amino(nitramido)methylidene]amino]-1-oxopentan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(2S)-1-[(2S)-2-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-[[amino(nitramido)methylidene]amino]-1-oxopentan-2-yl]carbamate
PubChem CID131710597
Molecular FormulaC46H54N10O10
Molecular Weight907.00 g/mol
Exact Mass906.40
IUPAC Namebenzyl N-[(2S)-1-[(2S)-2-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-[[amino(nitramido)methylidene]amino]-1-oxopentan-2-yl]carbamate
SMILESNC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCC/N=C(\N)N[N+](=O)[O-])NC(=O)OCc1ccccc1
InChIInChI=1S/C46H54N10O10/c47-40(58)36(26-32-20-22-34(57)23-21-32)50-41(59)37(27-30-12-4-1-5-13-30)51-42(60)38(28-31-14-6-2-7-15-31)52-43(61)39-19-11-25-55(39)44(62)35(18-10-24-49-45(48)54-56(64)65)53-46(63)66-29-33-16-8-3-9-17-33/h1-9,12-17,20-23,35-39,57H,10-11,18-19,24-29H2,(H2,47,58)(H,50,59)(H,51,60)(H,52,61)(H,53,63)(H3,48,49,54)/t35-,36-,37-,38-,39-/m0/s1
InChIKeySPCDMIJBCYJDNP-MQDBWYGVSA-N
XLogP1.52
TPSA302.81 Ų
H-Bond Donors8
H-Bond Acceptors11
Rotatable Bonds22
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500907.00
LogP ≤ 51.52
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'N-nitroso', 'substructure': 'N/A'}

Analyze benzyl N-[(2S)-1-[(2S)-2-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-[[amino(nitramido)methylidene]amino]-1-oxopentan-2-yl]carbamate with MolForge

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Related Compounds

benzyl (2S)-5-[[amino(nitramido)methylidene]amino]-2-[[(2S)-1-[(2S)-2-[[(2S)-4-amino-4-oxo-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]pentanoate
CID 15017842
(4S)-4-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-5-[(2S)-2-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-oxopentanoic acid
CID 134825139
5-[[amino(nitramido)methylidene]amino]-2-[[3-phenyl-2-[[3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]pentanoic acid
CID 155886270
2-[[1-[5-amino-2-[[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-5-oxopentanoyl]pyrrolidine-2-carbonyl]amino]-N-[1-[(1-amino-1-oxo-3-phenylpropan-2-yl)amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]pentanediamide
CID 21121252
(2S)-1-[(2S)-5-[[amino(nitramido)methylidene]amino]-2-[3-(phenylmethoxycarbonylamino)propanoylamino]pentanoyl]pyrrolidine-2-carboxylic acid
CID 131710598
benzyl N-[(2S)-1-[[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-5-[[amino(nitramido)methylidene]amino]-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 131711035
(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxypropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]-3-hydroxypropanoic acid
CID 71541932
(2S)-N-[(2S)-4-amino-1-[(2S)-2-[[(2S)-1-[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1,4-dioxobutan-2-yl]-2-[[(2S)-2-[[(2S)-3-(4-methoxyphenyl)-2-[(2-phenylacetyl)amino]propanoyl]amino]-3-phenylpropanoyl]amino]pentanediamide
CID 57357480
(2S)-5-amino-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2R)-1-[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-phenylpropanoyl]amino]-5-oxopentanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-oxopentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-oxopentanoic acid
CID 101404554
1-[2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carboxylic acid
CID 22651319
2-[[1-[2-[(2-amino-3-sulfanylpropanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 18255182
(2R)-1-[(2S)-2-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-3-cyclohexylpropanoyl]-N-[(2R)-1-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]pyrrolidine-2-carboxamide
CID 10395468

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2S)-1-[(2S)-2-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-[[amino(nitramido)methylidene]amino]-1-oxopentan-2-yl]carbamate?
The IUPAC name of benzyl N-[(2S)-1-[(2S)-2-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-[[amino(nitramido)methylidene]amino]-1-oxopentan-2-yl]carbamate (CID 131710597) is benzyl N-[(2S)-1-[(2S)-2-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-[[amino(nitramido)methylidene]amino]-1-oxopentan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[(2S)-1-[(2S)-2-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-[[amino(nitramido)methylidene]amino]-1-oxopentan-2-yl]carbamate?
The canonical SMILES for benzyl N-[(2S)-1-[(2S)-2-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-[[amino(nitramido)methylidene]amino]-1-oxopentan-2-yl]carbamate is NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCC/N=C(\N)N[N+](=O)[O-])NC(=O)OCc1ccccc1.
What is the InChIKey of benzyl N-[(2S)-1-[(2S)-2-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-[[amino(nitramido)methylidene]amino]-1-oxopentan-2-yl]carbamate?
The InChIKey is SPCDMIJBCYJDNP-MQDBWYGVSA-N. The full InChI is InChI=1S/C46H54N10O10/c47-40(58)36(26-32-20-22-34(57)23-21-32)50-41(59)37(27-30-12-4-1-5-13-30)51-42(60)38(28-31-14-6-2-7-15-31)52-43(61)39-19-11-25-55(39)44(62)35(18-10-24-49-45(48)54-56(64)65)53-46(63)66-29-33-16-8-3-9-17-33/h1-9,12-17,20-23,35-39,57H,10-11,18-19,24-29H2,(H2,47,58)(H,50,59)(H,51,60)(H,52,61)(H,53,63)(H3,48,49,54)/t35-,36-,37-,38-,39-/m0/s1.
What are the key properties of benzyl N-[(2S)-1-[(2S)-2-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-[[amino(nitramido)methylidene]amino]-1-oxopentan-2-yl]carbamate?
benzyl N-[(2S)-1-[(2S)-2-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-[[amino(nitramido)methylidene]amino]-1-oxopentan-2-yl]carbamate has a molecular weight of 907.00 g/mol, XLogP of 1.52, 22 rotatable bonds, 8 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(2S)-1-[(2S)-2-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-[[amino(nitramido)methylidene]amino]-1-oxopentan-2-yl]carbamate is sourced from PubChem (CID 131710597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).