(2S)-1-[(2S)-2-[[(2S)-1-[(2R)-6-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carboxylic acid

C27H48N8O7 — CID 11456145

IUPAC(2S)-1-[(2S)-2-[[(2S)-1-[(2R)-6-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carboxylic acid
SMILESCC(C)(C)OC(=O)N[C@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@H]1C(=O)O
InChIInChI=1S/C27H48N8O7/c1-27(2,3)42-26(41)33-18(9-4-5-13-28)23(38)34-15-7-11-19(34)21(36)32-17(10-6-14-31-25(29)30)22(37)35-16-8-12-20(35)24(39)40/h17-20H,4-16,28H2,1-3H3,(H,32,36)(H,33,41)(H,39,40)(H4,29,30,31)/t17-,18+,19-,20-/m0/s1
InChIKeyANVFXMQSRZAUJH-YRPNKDGESA-N
MW596.73 g/mol
LogP-0.39
Rot. Bonds14

About (2S)-1-[(2S)-2-[[(2S)-1-[(2R)-6-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carboxylic acid

(2S)-1-[(2S)-2-[[(2S)-1-[(2R)-6-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carboxylic acid (PubChem CID 11456145) has the molecular formula C27H48N8O7 and a molecular weight of 596.73 g/mol. Its IUPAC name is (2S)-1-[(2S)-2-[[(2S)-1-[(2R)-6-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-[(2S)-2-[[(2S)-1-[(2R)-6-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carboxylic acid
PubChem CID11456145
Molecular FormulaC27H48N8O7
Molecular Weight596.73 g/mol
Exact Mass596.36
IUPAC Name(2S)-1-[(2S)-2-[[(2S)-1-[(2R)-6-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carboxylic acid
SMILESCC(C)(C)OC(=O)N[C@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@H]1C(=O)O
InChIInChI=1S/C27H48N8O7/c1-27(2,3)42-26(41)33-18(9-4-5-13-28)23(38)34-15-7-11-19(34)21(36)32-17(10-6-14-31-25(29)30)22(37)35-16-8-12-20(35)24(39)40/h17-20H,4-16,28H2,1-3H3,(H,32,36)(H,33,41)(H,39,40)(H4,29,30,31)/t17-,18+,19-,20-/m0/s1
InChIKeyANVFXMQSRZAUJH-YRPNKDGESA-N
XLogP-0.39
TPSA235.77 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.73
LogP ≤ 5-0.39
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

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'}

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Related Compounds

(2S)-1-[(2S)-6-amino-2-[[(2S)-1-[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]hexanoyl]pyrrolidine-2-carboxylic acid
CID 10255286
tert-butyl N-[(2S)-6-amino-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-1-oxohexan-2-yl]carbamate
CID 54377950
methyl (2S)-5-(diaminomethylideneamino)-2-[[(2S)-1-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]pentanoate
CID 134826542
(2S)-1-[(2S)-4-amino-2-[[(2S)-1-[(2S)-4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoyl]pyrrolidine-2-carboxylic acid
CID 70041421
2-[[1-[6-amino-2-[(2-amino-3-methylpentanoyl)amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid
CID 12953180
1-[6-amino-2-[[2-(2,6-diaminohexanoylamino)-5-(diaminomethylideneamino)pentanoyl]amino]hexanoyl]pyrrolidine-2-carboxylic acid
CID 18302943
dodecyl (2S)-1-[(2S)-5-(diaminomethylideneamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]pyrrolidine-2-carboxylate
CID 10395232
(2S)-1-[(2S)-5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]pyrrolidine-2-carboxylic acid
CID 11902916
2-[[1-[6-amino-2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoic acid
CID 18245180
1-[2-[[1-(2-amino-4-methylsulfanylbutanoyl)pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carboxylic acid
CID 19999152
2-[[1-[6-amino-2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoic acid
CID 18245176
tert-butyl N-[(2R)-1-[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 6917805

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2S)-2-[[(2S)-1-[(2R)-6-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-1-[(2S)-2-[[(2S)-1-[(2R)-6-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carboxylic acid (CID 11456145) is (2S)-1-[(2S)-2-[[(2S)-1-[(2R)-6-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-[(2S)-2-[[(2S)-1-[(2R)-6-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-[(2S)-2-[[(2S)-1-[(2R)-6-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carboxylic acid is CC(C)(C)OC(=O)N[C@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@H]1C(=O)O.
What is the InChIKey of (2S)-1-[(2S)-2-[[(2S)-1-[(2R)-6-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carboxylic acid?
The InChIKey is ANVFXMQSRZAUJH-YRPNKDGESA-N. The full InChI is InChI=1S/C27H48N8O7/c1-27(2,3)42-26(41)33-18(9-4-5-13-28)23(38)34-15-7-11-19(34)21(36)32-17(10-6-14-31-25(29)30)22(37)35-16-8-12-20(35)24(39)40/h17-20H,4-16,28H2,1-3H3,(H,32,36)(H,33,41)(H,39,40)(H4,29,30,31)/t17-,18+,19-,20-/m0/s1.
What are the key properties of (2S)-1-[(2S)-2-[[(2S)-1-[(2R)-6-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carboxylic acid?
(2S)-1-[(2S)-2-[[(2S)-1-[(2R)-6-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 596.73 g/mol, XLogP of -0.39, 14 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(2S)-2-[[(2S)-1-[(2R)-6-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 11456145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).