(4S)-4-[[(2S)-1-[(2S)-6-amino-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-5-[[(2S)-1-[(2S)-2-formylpyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid

C30H51N7O8 — CID 89355903

IUPAC(4S)-4-[[(2S)-1-[(2S)-6-amino-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-5-[[(2S)-1-[(2S)-2-formylpyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
SMILESCC[C@H](C)[C@H](N)C(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C=O
InChIInChI=1S/C30H51N7O8/c1-4-18(2)25(32)28(43)35-22(10-5-6-14-31)30(45)37-16-8-11-23(37)27(42)34-21(12-13-24(39)40)26(41)33-19(3)29(44)36-15-7-9-20(36)17-38/h17-23,25H,4-16,31-32H2,1-3H3,(H,33,41)(H,34,42)(H,35,43)(H,39,40)/t18-,19-,20-,21-,22-,23-,25-/m0/s1
InChIKeyATOUBMNVGQOUDI-QRZAQWHPSA-N
MW637.78 g/mol
LogP-0.99
Rot. Bonds18

About (4S)-4-[[(2S)-1-[(2S)-6-amino-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-5-[[(2S)-1-[(2S)-2-formylpyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid

(4S)-4-[[(2S)-1-[(2S)-6-amino-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-5-[[(2S)-1-[(2S)-2-formylpyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid (PubChem CID 89355903) has the molecular formula C30H51N7O8 and a molecular weight of 637.78 g/mol. Its IUPAC name is (4S)-4-[[(2S)-1-[(2S)-6-amino-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-5-[[(2S)-1-[(2S)-2-formylpyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid.

Molecular Properties

Compound Name(4S)-4-[[(2S)-1-[(2S)-6-amino-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-5-[[(2S)-1-[(2S)-2-formylpyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
PubChem CID89355903
Molecular FormulaC30H51N7O8
Molecular Weight637.78 g/mol
Exact Mass637.38
IUPAC Name(4S)-4-[[(2S)-1-[(2S)-6-amino-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-5-[[(2S)-1-[(2S)-2-formylpyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
SMILESCC[C@H](C)[C@H](N)C(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C=O
InChIInChI=1S/C30H51N7O8/c1-4-18(2)25(32)28(43)35-22(10-5-6-14-31)30(45)37-16-8-11-23(37)27(42)34-21(12-13-24(39)40)26(41)33-19(3)29(44)36-15-7-9-20(36)17-38/h17-23,25H,4-16,31-32H2,1-3H3,(H,33,41)(H,34,42)(H,35,43)(H,39,40)/t18-,19-,20-,21-,22-,23-,25-/m0/s1
InChIKeyATOUBMNVGQOUDI-QRZAQWHPSA-N
XLogP-0.99
TPSA234.33 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds18
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500637.78
LogP ≤ 5-0.99
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze (4S)-4-[[(2S)-1-[(2S)-6-amino-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-5-[[(2S)-1-[(2S)-2-formylpyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid with MolForge

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Related Compounds

2-[[1-[2-[(2-amino-3-methylpentanoyl)amino]-4-carboxybutanoyl]pyrrolidine-2-carbonyl]amino]pentanedioic acid
CID 18293696
6-amino-2-[[1-[2-[(2-amino-3-methylpentanoyl)amino]-3-sulfanylpropanoyl]pyrrolidine-2-carbonyl]amino]hexanoic acid
CID 18502493
4-[[1-(2-amino-3-methylpentanoyl)pyrrolidine-2-carbonyl]amino]-5-(1-carboxyethylamino)-5-oxopentanoic acid
CID 18297098
2-[[6-amino-2-[[1-(2-amino-3-methylpentanoyl)pyrrolidine-2-carbonyl]amino]hexanoyl]amino]-3-hydroxypropanoic acid
CID 18297232
4-amino-5-[2-[[6-amino-1-(1-carboxyethylamino)-1-oxohexan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-oxopentanoic acid
CID 22698396
2-[[1-[6-amino-2-[(2-amino-4-carboxybutanoyl)amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoic acid
CID 22697273
6-amino-2-[[1-[2-(2-aminopropanoylamino)-4-carboxybutanoyl]pyrrolidine-2-carbonyl]amino]hexanoic acid
CID 18234859
1-[6-amino-2-[[4-amino-2-[(2-amino-3-methylpentanoyl)amino]-4-oxobutanoyl]amino]hexanoyl]pyrrolidine-2-carboxylic acid
CID 18501636
1-[2-[[6-amino-2-[(2-amino-3-hydroxybutanoyl)amino]hexanoyl]amino]-4-carboxybutanoyl]pyrrolidine-2-carboxylic acid
CID 18749603
2-[[1-[6-amino-2-[(2-amino-3-methylpentanoyl)amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid
CID 12953180
2-[[1-[6-amino-2-[(2-amino-3-hydroxybutanoyl)amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoic acid
CID 18749776
2-[[1-[2-[(2-amino-3-methylpentanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]pentanedioic acid
CID 18501287

Frequently Asked Questions

What is the IUPAC name of (4S)-4-[[(2S)-1-[(2S)-6-amino-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-5-[[(2S)-1-[(2S)-2-formylpyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid?
The IUPAC name of (4S)-4-[[(2S)-1-[(2S)-6-amino-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-5-[[(2S)-1-[(2S)-2-formylpyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid (CID 89355903) is (4S)-4-[[(2S)-1-[(2S)-6-amino-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-5-[[(2S)-1-[(2S)-2-formylpyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid.
What is the SMILES notation for (4S)-4-[[(2S)-1-[(2S)-6-amino-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-5-[[(2S)-1-[(2S)-2-formylpyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid?
The canonical SMILES for (4S)-4-[[(2S)-1-[(2S)-6-amino-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-5-[[(2S)-1-[(2S)-2-formylpyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid is CC[C@H](C)[C@H](N)C(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C=O.
What is the InChIKey of (4S)-4-[[(2S)-1-[(2S)-6-amino-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-5-[[(2S)-1-[(2S)-2-formylpyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid?
The InChIKey is ATOUBMNVGQOUDI-QRZAQWHPSA-N. The full InChI is InChI=1S/C30H51N7O8/c1-4-18(2)25(32)28(43)35-22(10-5-6-14-31)30(45)37-16-8-11-23(37)27(42)34-21(12-13-24(39)40)26(41)33-19(3)29(44)36-15-7-9-20(36)17-38/h17-23,25H,4-16,31-32H2,1-3H3,(H,33,41)(H,34,42)(H,35,43)(H,39,40)/t18-,19-,20-,21-,22-,23-,25-/m0/s1.
What are the key properties of (4S)-4-[[(2S)-1-[(2S)-6-amino-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-5-[[(2S)-1-[(2S)-2-formylpyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid?
(4S)-4-[[(2S)-1-[(2S)-6-amino-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-5-[[(2S)-1-[(2S)-2-formylpyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid has a molecular weight of 637.78 g/mol, XLogP of -0.99, 18 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-[[(2S)-1-[(2S)-6-amino-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-5-[[(2S)-1-[(2S)-2-formylpyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 89355903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).