(2R,3R)-2-[3-[[(2R)-2-[[(2R)-5-[[amino(nitramido)methylidene]amino]-2-[[(2R)-3-methyl-1-oxo-1-phenylmethoxybutan-2-yl]carbamoylamino]pentanoyl]amino]-4-methylpentanoyl]amino]propylamino]-3-[(3R,4S,5S)-3,4-dihydroxy-5-[3-[(4-methoxyphenyl)methyl]-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]-3-hydroxypropanoic acid

C47H67N11O16 — CID 10307020

IUPAC(2R,3R)-2-[3-[[(2R)-2-[[(2R)-5-[[amino(nitramido)methylidene]amino]-2-[[(2R)-3-methyl-1-oxo-1-phenylmethoxybutan-2-yl]carbamoylamino]pentanoyl]amino]-4-methylpentanoyl]amino]propylamino]-3-[(3R,4S,5S)-3,4-dihydroxy-5-[3-[(4-methoxyphenyl)methyl]-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]-3-hydroxypropanoic acid
SMILESCOc1ccc(Cn2c(=O)ccn([C@H]3OC([C@H](O)[C@@H](NCCCNC(=O)[C@@H](CC(C)C)NC(=O)[C@@H](CCC/N=C(\N)N[N+](=O)[O-])NC(=O)N[C@@H](C(=O)OCc4ccccc4)C(C)C)C(=O)O)[C@H](O)[C@@H]3O)c2=O)cc1
InChIInChI=1S/C47H67N11O16/c1-26(2)23-32(52-41(64)31(13-9-19-51-45(48)55-58(70)71)53-46(68)54-34(27(3)4)44(67)73-25-29-11-7-6-8-12-29)40(63)50-21-10-20-49-35(43(65)66)36(60)39-37(61)38(62)42(74-39)56-22-18-33(59)57(47(56)69)24-28-14-16-30(72-5)17-15-28/h6-8,11-12,14-18,22,26-27,31-32,34-39,42,49,60-62H,9-10,13,19-21,23-25H2,1-5H3,(H,50,63)(H,52,64)(H,65,66)(H3,48,51,55)(H2,53,54,68)/t31-,32-,34-,35-,36-,37-,38+,39?,42+/m1/s1
InChIKeyFDWDHEMWUJHFBE-CTMIWKJXSA-N
MW1042.11 g/mol
LogP-1.56
Rot. Bonds28

About (2R,3R)-2-[3-[[(2R)-2-[[(2R)-5-[[amino(nitramido)methylidene]amino]-2-[[(2R)-3-methyl-1-oxo-1-phenylmethoxybutan-2-yl]carbamoylamino]pentanoyl]amino]-4-methylpentanoyl]amino]propylamino]-3-[(3R,4S,5S)-3,4-dihydroxy-5-[3-[(4-methoxyphenyl)methyl]-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]-3-hydroxypropanoic acid

(2R,3R)-2-[3-[[(2R)-2-[[(2R)-5-[[amino(nitramido)methylidene]amino]-2-[[(2R)-3-methyl-1-oxo-1-phenylmethoxybutan-2-yl]carbamoylamino]pentanoyl]amino]-4-methylpentanoyl]amino]propylamino]-3-[(3R,4S,5S)-3,4-dihydroxy-5-[3-[(4-methoxyphenyl)methyl]-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]-3-hydroxypropanoic acid (PubChem CID 10307020) has the molecular formula C47H67N11O16 and a molecular weight of 1042.11 g/mol. Its IUPAC name is (2R,3R)-2-[3-[[(2R)-2-[[(2R)-5-[[amino(nitramido)methylidene]amino]-2-[[(2R)-3-methyl-1-oxo-1-phenylmethoxybutan-2-yl]carbamoylamino]pentanoyl]amino]-4-methylpentanoyl]amino]propylamino]-3-[(3R,4S,5S)-3,4-dihydroxy-5-[3-[(4-methoxyphenyl)methyl]-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]-3-hydroxypropanoic acid.

Molecular Properties

Compound Name(2R,3R)-2-[3-[[(2R)-2-[[(2R)-5-[[amino(nitramido)methylidene]amino]-2-[[(2R)-3-methyl-1-oxo-1-phenylmethoxybutan-2-yl]carbamoylamino]pentanoyl]amino]-4-methylpentanoyl]amino]propylamino]-3-[(3R,4S,5S)-3,4-dihydroxy-5-[3-[(4-methoxyphenyl)methyl]-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]-3-hydroxypropanoic acid
PubChem CID10307020
Molecular FormulaC47H67N11O16
Molecular Weight1042.11 g/mol
Exact Mass1041.48
IUPAC Name(2R,3R)-2-[3-[[(2R)-2-[[(2R)-5-[[amino(nitramido)methylidene]amino]-2-[[(2R)-3-methyl-1-oxo-1-phenylmethoxybutan-2-yl]carbamoylamino]pentanoyl]amino]-4-methylpentanoyl]amino]propylamino]-3-[(3R,4S,5S)-3,4-dihydroxy-5-[3-[(4-methoxyphenyl)methyl]-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]-3-hydroxypropanoic acid
SMILESCOc1ccc(Cn2c(=O)ccn([C@H]3OC([C@H](O)[C@@H](NCCCNC(=O)[C@@H](CC(C)C)NC(=O)[C@@H](CCC/N=C(\N)N[N+](=O)[O-])NC(=O)N[C@@H](C(=O)OCc4ccccc4)C(C)C)C(=O)O)[C@H](O)[C@@H]3O)c2=O)cc1
InChIInChI=1S/C47H67N11O16/c1-26(2)23-32(52-41(64)31(13-9-19-51-45(48)55-58(70)71)53-46(68)54-34(27(3)4)44(67)73-25-29-11-7-6-8-12-29)40(63)50-21-10-20-49-35(43(65)66)36(60)39-37(61)38(62)42(74-39)56-22-18-33(59)57(47(56)69)24-28-14-16-30(72-5)17-15-28/h6-8,11-12,14-18,22,26-27,31-32,34-39,42,49,60-62H,9-10,13,19-21,23-25H2,1-5H3,(H,50,63)(H,52,64)(H,65,66)(H3,48,51,55)(H2,53,54,68)/t31-,32-,34-,35-,36-,37-,38+,39?,42+/m1/s1
InChIKeyFDWDHEMWUJHFBE-CTMIWKJXSA-N
XLogP-1.56
TPSA391.66 Ų
H-Bond Donors11
H-Bond Acceptors19
Rotatable Bonds28
Heavy Atoms74
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001042.11
LogP ≤ 5-1.56
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1019

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 (2R,3R)-2-[3-[[(2R)-2-[[(2R)-5-[[amino(nitramido)methylidene]amino]-2-[[(2R)-3-methyl-1-oxo-1-phenylmethoxybutan-2-yl]carbamoylamino]pentanoyl]amino]-4-methylpentanoyl]amino]propylamino]-3-[(3R,4S,5S)-3,4-dihydroxy-5-[3-[(4-methoxyphenyl)methyl]-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]-3-hydroxypropanoic acid with MolForge

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Launch Full Analysis

Related Compounds

(2S)-2-[[(2S)-1-[[(2S)-1-[3-[[(1S)-1-carboxy-2-[(2R,3R,4R,5R)-3,4-dihydroxy-5-[3-[(4-methoxyphenyl)methyl]-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]-2-hydroxyethyl]amino]propylamino]-4-methyl-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoylamino]-3-methylbutanoic acid
CID 87980892
tert-butyl (2S,3R)-3-[(3S,4R,5R)-3,4-dihydroxy-5-[3-[(4-methoxyphenyl)methyl]-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]-3-hydroxy-2-[3-[[(2S)-1-methoxy-4-methyl-2-(phenylmethoxycarbonylamino)pentyl]amino]propylamino]propanoate
CID 163748290
(2S)-3-[(2R,3R,4R,5R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[3-[(4-methoxyphenyl)methyl]-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]-3-hydroxy-2-[3-[[(2S,3S)-3-hydroxy-2-(phenylmethoxycarbonylamino)butanoyl]amino]propylamino]propanoic acid
CID 87980472
benzyl 2-[[5-[[amino-[[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxyamino]methylidene]amino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoyl]amino]-3-methylbutanoate
CID 140532295
methyl 5-[[amino(nitramido)methylidene]amino]-2-[2,6-bis(phenylmethoxycarbonylamino)hexanoylamino]pentanoate
CID 117065895
benzyl (2S)-2-[[(2S)-5-[[amino(nitramido)methylidene]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]propanoate
CID 11260162
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)-N-[(2S)-5-[[amino(nitramido)methylidene]amino]-1-(hydroxyamino)-1-oxopentan-2-yl]-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-4-methylpentanamide
CID 46230341
2-[[(2S)-2-[[(2S)-5-[[amino(nitramido)methylidene]amino]-2-benzamidopentanoyl]amino]-4-methylpentanoyl]amino]acetic acid
CID 11409285
2-[[1-[[1-[3-[[1-[3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[3-[(4-methoxyphenyl)methyl]-4-oxo-2H-pyrimidin-1-yl]oxolan-2-yl]-1-hydroxy-3-[(2-methylpropan-2-yl)oxy]-3-oxopropan-2-yl]amino]propylamino]-3-hydroxy-4-methyl-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoylamino]-3-methylbutanoic acid
CID 20759855
benzyl (2S)-2-[[(2S)-2-[[2-[[(2S)-2-amino-5-[[amino(nitramido)methylidene]amino]pentanoyl]amino]acetyl]amino]-4-oxo-4-phenylmethoxybutanoyl]amino]-3-methylbutanoate
CID 42605265
benzyl 2-[[5-[[amino-[[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxyamino]methylidene]amino]-2-[[2-amino-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]pentanoyl]amino]-3-methylpentanoate
CID 140532356

Frequently Asked Questions

What is the IUPAC name of (2R,3R)-2-[3-[[(2R)-2-[[(2R)-5-[[amino(nitramido)methylidene]amino]-2-[[(2R)-3-methyl-1-oxo-1-phenylmethoxybutan-2-yl]carbamoylamino]pentanoyl]amino]-4-methylpentanoyl]amino]propylamino]-3-[(3R,4S,5S)-3,4-dihydroxy-5-[3-[(4-methoxyphenyl)methyl]-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]-3-hydroxypropanoic acid?
The IUPAC name of (2R,3R)-2-[3-[[(2R)-2-[[(2R)-5-[[amino(nitramido)methylidene]amino]-2-[[(2R)-3-methyl-1-oxo-1-phenylmethoxybutan-2-yl]carbamoylamino]pentanoyl]amino]-4-methylpentanoyl]amino]propylamino]-3-[(3R,4S,5S)-3,4-dihydroxy-5-[3-[(4-methoxyphenyl)methyl]-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]-3-hydroxypropanoic acid (CID 10307020) is (2R,3R)-2-[3-[[(2R)-2-[[(2R)-5-[[amino(nitramido)methylidene]amino]-2-[[(2R)-3-methyl-1-oxo-1-phenylmethoxybutan-2-yl]carbamoylamino]pentanoyl]amino]-4-methylpentanoyl]amino]propylamino]-3-[(3R,4S,5S)-3,4-dihydroxy-5-[3-[(4-methoxyphenyl)methyl]-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]-3-hydroxypropanoic acid.
What is the SMILES notation for (2R,3R)-2-[3-[[(2R)-2-[[(2R)-5-[[amino(nitramido)methylidene]amino]-2-[[(2R)-3-methyl-1-oxo-1-phenylmethoxybutan-2-yl]carbamoylamino]pentanoyl]amino]-4-methylpentanoyl]amino]propylamino]-3-[(3R,4S,5S)-3,4-dihydroxy-5-[3-[(4-methoxyphenyl)methyl]-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]-3-hydroxypropanoic acid?
The canonical SMILES for (2R,3R)-2-[3-[[(2R)-2-[[(2R)-5-[[amino(nitramido)methylidene]amino]-2-[[(2R)-3-methyl-1-oxo-1-phenylmethoxybutan-2-yl]carbamoylamino]pentanoyl]amino]-4-methylpentanoyl]amino]propylamino]-3-[(3R,4S,5S)-3,4-dihydroxy-5-[3-[(4-methoxyphenyl)methyl]-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]-3-hydroxypropanoic acid is COc1ccc(Cn2c(=O)ccn([C@H]3OC([C@H](O)[C@@H](NCCCNC(=O)[C@@H](CC(C)C)NC(=O)[C@@H](CCC/N=C(\N)N[N+](=O)[O-])NC(=O)N[C@@H](C(=O)OCc4ccccc4)C(C)C)C(=O)O)[C@H](O)[C@@H]3O)c2=O)cc1.
What is the InChIKey of (2R,3R)-2-[3-[[(2R)-2-[[(2R)-5-[[amino(nitramido)methylidene]amino]-2-[[(2R)-3-methyl-1-oxo-1-phenylmethoxybutan-2-yl]carbamoylamino]pentanoyl]amino]-4-methylpentanoyl]amino]propylamino]-3-[(3R,4S,5S)-3,4-dihydroxy-5-[3-[(4-methoxyphenyl)methyl]-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]-3-hydroxypropanoic acid?
The InChIKey is FDWDHEMWUJHFBE-CTMIWKJXSA-N. The full InChI is InChI=1S/C47H67N11O16/c1-26(2)23-32(52-41(64)31(13-9-19-51-45(48)55-58(70)71)53-46(68)54-34(27(3)4)44(67)73-25-29-11-7-6-8-12-29)40(63)50-21-10-20-49-35(43(65)66)36(60)39-37(61)38(62)42(74-39)56-22-18-33(59)57(47(56)69)24-28-14-16-30(72-5)17-15-28/h6-8,11-12,14-18,22,26-27,31-32,34-39,42,49,60-62H,9-10,13,19-21,23-25H2,1-5H3,(H,50,63)(H,52,64)(H,65,66)(H3,48,51,55)(H2,53,54,68)/t31-,32-,34-,35-,36-,37-,38+,39?,42+/m1/s1.
What are the key properties of (2R,3R)-2-[3-[[(2R)-2-[[(2R)-5-[[amino(nitramido)methylidene]amino]-2-[[(2R)-3-methyl-1-oxo-1-phenylmethoxybutan-2-yl]carbamoylamino]pentanoyl]amino]-4-methylpentanoyl]amino]propylamino]-3-[(3R,4S,5S)-3,4-dihydroxy-5-[3-[(4-methoxyphenyl)methyl]-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]-3-hydroxypropanoic acid?
(2R,3R)-2-[3-[[(2R)-2-[[(2R)-5-[[amino(nitramido)methylidene]amino]-2-[[(2R)-3-methyl-1-oxo-1-phenylmethoxybutan-2-yl]carbamoylamino]pentanoyl]amino]-4-methylpentanoyl]amino]propylamino]-3-[(3R,4S,5S)-3,4-dihydroxy-5-[3-[(4-methoxyphenyl)methyl]-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]-3-hydroxypropanoic acid has a molecular weight of 1042.11 g/mol, XLogP of -1.56, 28 rotatable bonds, 11 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-2-[3-[[(2R)-2-[[(2R)-5-[[amino(nitramido)methylidene]amino]-2-[[(2R)-3-methyl-1-oxo-1-phenylmethoxybutan-2-yl]carbamoylamino]pentanoyl]amino]-4-methylpentanoyl]amino]propylamino]-3-[(3R,4S,5S)-3,4-dihydroxy-5-[3-[(4-methoxyphenyl)methyl]-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]-3-hydroxypropanoic acid is sourced from PubChem (CID 10307020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).