(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

C40H62N10O14 — CID 87980892

IUPAC(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
SMILESCOc1ccc(Cn2c(=O)ccn([C@@H]3O[C@H](C(O)[C@H](NCCCNC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCN=C(N)N)NC(=O)N[C@H](C(=O)O)C(C)C)C(=O)O)[C@H](O)[C@H]3O)c2=O)cc1
InChIInChI=1S/C40H62N10O14/c1-20(2)18-25(46-34(56)24(8-6-14-45-38(41)42)47-39(61)48-27(21(3)4)36(57)58)33(55)44-16-7-15-43-28(37(59)60)29(52)32-30(53)31(54)35(64-32)49-17-13-26(51)50(40(49)62)19-22-9-11-23(63-5)12-10-22/h9-13,17,20-21,24-25,27-32,35,43,52-54H,6-8,14-16,18-19H2,1-5H3,(H,44,55)(H,46,56)(H,57,58)(H,59,60)(H4,41,42,45)(H2,47,48,61)/t24-,25-,27-,28-,29?,30+,31+,32+,35+/m0/s1
InChIKeyPESNPTGQCZPTTM-HRJWBYBXSA-N
MW906.99 g/mol
LogP-3.04
Rot. Bonds25

About (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

(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 (PubChem CID 87980892) has the molecular formula C40H62N10O14 and a molecular weight of 906.99 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID87980892
Molecular FormulaC40H62N10O14
Molecular Weight906.99 g/mol
Exact Mass906.44
IUPAC Name(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
SMILESCOc1ccc(Cn2c(=O)ccn([C@@H]3O[C@H](C(O)[C@H](NCCCNC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCN=C(N)N)NC(=O)N[C@H](C(=O)O)C(C)C)C(=O)O)[C@H](O)[C@H]3O)c2=O)cc1
InChIInChI=1S/C40H62N10O14/c1-20(2)18-25(46-34(56)24(8-6-14-45-38(41)42)47-39(61)48-27(21(3)4)36(57)58)33(55)44-16-7-15-43-28(37(59)60)29(52)32-30(53)31(54)35(64-32)49-17-13-26(51)50(40(49)62)19-22-9-11-23(63-5)12-10-22/h9-13,17,20-21,24-25,27-32,35,43,52-54H,6-8,14-16,18-19H2,1-5H3,(H,44,55)(H,46,56)(H,57,58)(H,59,60)(H4,41,42,45)(H2,47,48,61)/t24-,25-,27-,28-,29?,30+,31+,32+,35+/m0/s1
InChIKeyPESNPTGQCZPTTM-HRJWBYBXSA-N
XLogP-3.04
TPSA373.51 Ų
H-Bond Donors12
H-Bond Acceptors16
Rotatable Bonds25
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500906.99
LogP ≤ 5-3.04
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1016

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'}

Analyze (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 with MolForge

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Related Compounds

(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
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
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
2-[[2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylbutanoic acid
CID 18244531
4-[[2-[[2-[[2-[[2-[[2-(2-aminopropanoylamino)-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-5-[[2-[(1-carboxy-2-methylpropyl)amino]-2-oxoethyl]amino]-5-oxopentanoic acid
CID 18413584
(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[(2-phenylacetyl)amino]pentanoyl]amino]-3-methylbutanoic acid
CID 175897562
2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylbutanoic acid
CID 18299577
2-[[2-[[5-amino-2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-5-oxopentanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoic acid
CID 18243124
2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoic acid
CID 22703242
(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]-3-methylbutanoic acid
CID 11571469
2-[[2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoic acid
CID 18245896
(2S,3S)-3-[(4R,6S,6aS)-4-[3-[(4-methoxyphenyl)methyl]-2,4-dioxopyrimidin-1-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-3-methoxy-2-(prop-2-enoxycarbonylamino)propanoic acid
CID 59600764

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COc1ccc(Cn2c(=O)ccn([C@@H]3O[C@H](C(O)[C@H](NCCCNC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCN=C(N)N)NC(=O)N[C@H](C(=O)O)C(C)C)C(=O)O)[C@H](O)[C@H]3O)c2=O)cc1.
What is the InChIKey of (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?
The InChIKey is PESNPTGQCZPTTM-HRJWBYBXSA-N. The full InChI is InChI=1S/C40H62N10O14/c1-20(2)18-25(46-34(56)24(8-6-14-45-38(41)42)47-39(61)48-27(21(3)4)36(57)58)33(55)44-16-7-15-43-28(37(59)60)29(52)32-30(53)31(54)35(64-32)49-17-13-26(51)50(40(49)62)19-22-9-11-23(63-5)12-10-22/h9-13,17,20-21,24-25,27-32,35,43,52-54H,6-8,14-16,18-19H2,1-5H3,(H,44,55)(H,46,56)(H,57,58)(H,59,60)(H4,41,42,45)(H2,47,48,61)/t24-,25-,27-,28-,29?,30+,31+,32+,35+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 906.99 g/mol, XLogP of -3.04, 25 rotatable bonds, 12 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 87980892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).