(4S)-4-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-5-(diaminomethylideneamino)-2-(phenylmethoxycarbonylamino)pentanoyl]amino]pentanoyl]amino]-5-[[(2S)-1-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid

C36H59N11O10 — CID 12944641

IUPAC(4S)-4-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-5-(diaminomethylideneamino)-2-(phenylmethoxycarbonylamino)pentanoyl]amino]pentanoyl]amino]-5-[[(2S)-1-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid
SMILESCOC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)OCc1ccccc1)C(C)C)C(C)C
InChIInChI=1S/C36H59N11O10/c1-20(2)27(32(53)47-28(21(3)4)33(54)56-5)46-31(52)25(15-16-26(48)49)44-29(50)23(13-9-17-41-34(37)38)43-30(51)24(14-10-18-42-35(39)40)45-36(55)57-19-22-11-7-6-8-12-22/h6-8,11-12,20-21,23-25,27-28H,9-10,13-19H2,1-5H3,(H,43,51)(H,44,50)(H,45,55)(H,46,52)(H,47,53)(H,48,49)(H4,37,38,41)(H4,39,40,42)/t23-,24-,25-,27-,28-/m0/s1
InChIKeyARUZNNWGRQYCRF-OQWKOXFXSA-N
MW805.93 g/mol
LogP-1.32
Rot. Bonds25

About (4S)-4-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-5-(diaminomethylideneamino)-2-(phenylmethoxycarbonylamino)pentanoyl]amino]pentanoyl]amino]-5-[[(2S)-1-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid

(4S)-4-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-5-(diaminomethylideneamino)-2-(phenylmethoxycarbonylamino)pentanoyl]amino]pentanoyl]amino]-5-[[(2S)-1-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid (PubChem CID 12944641) has the molecular formula C36H59N11O10 and a molecular weight of 805.93 g/mol. Its IUPAC name is (4S)-4-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-5-(diaminomethylideneamino)-2-(phenylmethoxycarbonylamino)pentanoyl]amino]pentanoyl]amino]-5-[[(2S)-1-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid.

Molecular Properties

Compound Name(4S)-4-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-5-(diaminomethylideneamino)-2-(phenylmethoxycarbonylamino)pentanoyl]amino]pentanoyl]amino]-5-[[(2S)-1-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid
PubChem CID12944641
Molecular FormulaC36H59N11O10
Molecular Weight805.93 g/mol
Exact Mass805.44
IUPAC Name(4S)-4-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-5-(diaminomethylideneamino)-2-(phenylmethoxycarbonylamino)pentanoyl]amino]pentanoyl]amino]-5-[[(2S)-1-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid
SMILESCOC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)OCc1ccccc1)C(C)C)C(C)C
InChIInChI=1S/C36H59N11O10/c1-20(2)27(32(53)47-28(21(3)4)33(54)56-5)46-31(52)25(15-16-26(48)49)44-29(50)23(13-9-17-41-34(37)38)43-30(51)24(14-10-18-42-35(39)40)45-36(55)57-19-22-11-7-6-8-12-22/h6-8,11-12,20-21,23-25,27-28H,9-10,13-19H2,1-5H3,(H,43,51)(H,44,50)(H,45,55)(H,46,52)(H,47,53)(H,48,49)(H4,37,38,41)(H4,39,40,42)/t23-,24-,25-,27-,28-/m0/s1
InChIKeyARUZNNWGRQYCRF-OQWKOXFXSA-N
XLogP-1.32
TPSA347.13 Ų
H-Bond Donors10
H-Bond Acceptors11
Rotatable Bonds25
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500805.93
LogP ≤ 5-1.32
H-Bond Donors ≤ 510
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'}

Analyze (4S)-4-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-5-(diaminomethylideneamino)-2-(phenylmethoxycarbonylamino)pentanoyl]amino]pentanoyl]amino]-5-[[(2S)-1-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid with MolForge

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Related Compounds

(4S)-5-[[(1S,2R)-1-carboxy-2-hydroxypropyl]amino]-4-[[(2S)-5-(diaminomethylideneamino)-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-5-oxopentanoic acid
CID 175747976
5-(diaminomethylideneamino)-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]pentanoic acid
CID 134256760
methyl (2S)-2-[[(2S,3S)-2-[[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-4-methylpentanoyl]amino]pentanoyl]amino]carbamoylamino]-3-methylpentanoyl]amino]-3-methylbutanoate
CID 90720101
methyl (2R)-2-[[(2R)-2-[(2-amino-3-phenylpropanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylbutanoate
CID 42648992
benzyl N-[(2R)-1-[[(2R)-1-[[(2R)-1-[[(2R)-1-[[(2R)-1-[[(2R)-1-[[(2R)-1-[[(2R)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamate
CID 25082488
(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-[[3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoyl]amino]pentanoyl]amino]-3-hydroxypropanoic acid
CID 25181327
methyl 5-(diaminomethylideneamino)-2-[[3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]pentanoate
CID 139600682
benzyl N-[(2S)-1-[[(2S)-1-[[(3S)-6-(diaminomethylideneamino)-1-fluoro-2-oxohexan-3-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 126679453
4-amino-5-[[1-[[1-[(1-carboxy-2-methylpropyl)amino]-1-oxo-3-phenylpropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-oxopentanoic acid
CID 18263131
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-methylbutanoyl]amino]-4-carboxybutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylpentanoic acid
CID 11433790
4-[[6-amino-2-[[2-[[5-amino-2-[[4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-5-oxopentanoyl]amino]-4-carboxybutanoyl]amino]hexanoyl]amino]-5-[[1-carboxy-4-(diaminomethylideneamino)butyl]amino]-5-oxopentanoic acid
CID 19370087
(4S)-4-[[(2S)-2-[[(2R)-2,6-diaminohexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-[[(2S)-1-[[(2S)-3-(4-hydroxyphenyl)-1-methoxy-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid
CID 131713300

Frequently Asked Questions

What is the IUPAC name of (4S)-4-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-5-(diaminomethylideneamino)-2-(phenylmethoxycarbonylamino)pentanoyl]amino]pentanoyl]amino]-5-[[(2S)-1-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid?
The IUPAC name of (4S)-4-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-5-(diaminomethylideneamino)-2-(phenylmethoxycarbonylamino)pentanoyl]amino]pentanoyl]amino]-5-[[(2S)-1-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid (CID 12944641) is (4S)-4-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-5-(diaminomethylideneamino)-2-(phenylmethoxycarbonylamino)pentanoyl]amino]pentanoyl]amino]-5-[[(2S)-1-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid.
What is the SMILES notation for (4S)-4-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-5-(diaminomethylideneamino)-2-(phenylmethoxycarbonylamino)pentanoyl]amino]pentanoyl]amino]-5-[[(2S)-1-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid?
The canonical SMILES for (4S)-4-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-5-(diaminomethylideneamino)-2-(phenylmethoxycarbonylamino)pentanoyl]amino]pentanoyl]amino]-5-[[(2S)-1-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid is COC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)OCc1ccccc1)C(C)C)C(C)C.
What is the InChIKey of (4S)-4-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-5-(diaminomethylideneamino)-2-(phenylmethoxycarbonylamino)pentanoyl]amino]pentanoyl]amino]-5-[[(2S)-1-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid?
The InChIKey is ARUZNNWGRQYCRF-OQWKOXFXSA-N. The full InChI is InChI=1S/C36H59N11O10/c1-20(2)27(32(53)47-28(21(3)4)33(54)56-5)46-31(52)25(15-16-26(48)49)44-29(50)23(13-9-17-41-34(37)38)43-30(51)24(14-10-18-42-35(39)40)45-36(55)57-19-22-11-7-6-8-12-22/h6-8,11-12,20-21,23-25,27-28H,9-10,13-19H2,1-5H3,(H,43,51)(H,44,50)(H,45,55)(H,46,52)(H,47,53)(H,48,49)(H4,37,38,41)(H4,39,40,42)/t23-,24-,25-,27-,28-/m0/s1.
What are the key properties of (4S)-4-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-5-(diaminomethylideneamino)-2-(phenylmethoxycarbonylamino)pentanoyl]amino]pentanoyl]amino]-5-[[(2S)-1-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid?
(4S)-4-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-5-(diaminomethylideneamino)-2-(phenylmethoxycarbonylamino)pentanoyl]amino]pentanoyl]amino]-5-[[(2S)-1-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid has a molecular weight of 805.93 g/mol, XLogP of -1.32, 25 rotatable bonds, 10 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-5-(diaminomethylideneamino)-2-(phenylmethoxycarbonylamino)pentanoyl]amino]pentanoyl]amino]-5-[[(2S)-1-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 12944641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).