(2R)-2-[[[(2S)-1-[2-[[(2S)-1-cyclopropyl-3-methyl-1-oxobutan-2-yl]carbamoylamino]acetyl]pyrrolidin-2-yl]-hydroxymethyl]amino]-2-ethylnonanoic acid

C27H48N4O6 — CID 143356620

IUPAC(2R)-2-[[[(2S)-1-[2-[[(2S)-1-cyclopropyl-3-methyl-1-oxobutan-2-yl]carbamoylamino]acetyl]pyrrolidin-2-yl]-hydroxymethyl]amino]-2-ethylnonanoic acid
SMILESCCCCCCC[C@@](CC)(NC(O)[C@@H]1CCCN1C(=O)CNC(=O)N[C@H](C(=O)C1CC1)C(C)C)C(=O)O
InChIInChI=1S/C27H48N4O6/c1-5-7-8-9-10-15-27(6-2,25(35)36)30-24(34)20-12-11-16-31(20)21(32)17-28-26(37)29-22(18(3)4)23(33)19-13-14-19/h18-20,22,24,30,34H,5-17H2,1-4H3,(H,35,36)(H2,28,29,37)/t20-,22-,24?,27+/m0/s1
InChIKeyQWBKVRXRAVJUFB-UXOMFQOJSA-N
MW524.70 g/mol
LogP2.78
Rot. Bonds17

About (2R)-2-[[[(2S)-1-[2-[[(2S)-1-cyclopropyl-3-methyl-1-oxobutan-2-yl]carbamoylamino]acetyl]pyrrolidin-2-yl]-hydroxymethyl]amino]-2-ethylnonanoic acid

(2R)-2-[[[(2S)-1-[2-[[(2S)-1-cyclopropyl-3-methyl-1-oxobutan-2-yl]carbamoylamino]acetyl]pyrrolidin-2-yl]-hydroxymethyl]amino]-2-ethylnonanoic acid (PubChem CID 143356620) has the molecular formula C27H48N4O6 and a molecular weight of 524.70 g/mol. Its IUPAC name is (2R)-2-[[[(2S)-1-[2-[[(2S)-1-cyclopropyl-3-methyl-1-oxobutan-2-yl]carbamoylamino]acetyl]pyrrolidin-2-yl]-hydroxymethyl]amino]-2-ethylnonanoic acid.

Molecular Properties

Compound Name(2R)-2-[[[(2S)-1-[2-[[(2S)-1-cyclopropyl-3-methyl-1-oxobutan-2-yl]carbamoylamino]acetyl]pyrrolidin-2-yl]-hydroxymethyl]amino]-2-ethylnonanoic acid
PubChem CID143356620
Molecular FormulaC27H48N4O6
Molecular Weight524.70 g/mol
Exact Mass524.36
IUPAC Name(2R)-2-[[[(2S)-1-[2-[[(2S)-1-cyclopropyl-3-methyl-1-oxobutan-2-yl]carbamoylamino]acetyl]pyrrolidin-2-yl]-hydroxymethyl]amino]-2-ethylnonanoic acid
SMILESCCCCCCC[C@@](CC)(NC(O)[C@@H]1CCCN1C(=O)CNC(=O)N[C@H](C(=O)C1CC1)C(C)C)C(=O)O
InChIInChI=1S/C27H48N4O6/c1-5-7-8-9-10-15-27(6-2,25(35)36)30-24(34)20-12-11-16-31(20)21(32)17-28-26(37)29-22(18(3)4)23(33)19-13-14-19/h18-20,22,24,30,34H,5-17H2,1-4H3,(H,35,36)(H2,28,29,37)/t20-,22-,24?,27+/m0/s1
InChIKeyQWBKVRXRAVJUFB-UXOMFQOJSA-N
XLogP2.78
TPSA148.07 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.70
LogP ≤ 52.78
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

(Z,2R)-2-[[[(2S)-1-[2-[[(2S)-3,3-dimethyl-1-(1-oxo-3,4-dihydroisoquinolin-2-yl)butan-2-yl]carbamoylamino]acetyl]pyrrolidin-2-yl]-hydroxymethyl]amino]-2-ethylnon-3-enoic acid
CID 143358784
(2S)-2-[[(2S)-1-[2-[[3,3-dimethyl-1-[methyl(propan-2-ylsulfonyl)amino]butan-2-yl]carbamoylamino]acetyl]pyrrolidine-2-carbonyl]amino]-2-methylundecanoic acid
CID 143360981
2-ethyl-2-[(2-oxo-2-pyrrolidin-1-ylethyl)carbamoylamino]butanoic acid
CID 115576468
1-[2-(1-hydroxyethyl)piperidin-1-yl]octadecan-1-one
CID 174408643
2-(hex-1-en-2-ylamino)-1-[2-[hydroxy-[[(Z)-2-hydroxy-3-sulfanylprop-2-enyl]amino]methyl]pyrrolidin-1-yl]ethanone
CID 143382233
2-ethyl-2-(octan-3-ylamino)heptanoic acid
CID 118599680
5-(azepan-1-yl)-2-ethyl-2-(propan-2-ylamino)pentanoic acid
CID 106805653
1-[2-(1-hydroxyethyl)piperidin-1-yl]propan-1-one
CID 130621072
1-[(2S)-2-[(1S)-1-hydroxyethyl]piperidin-1-yl]-2-(methylamino)ethanone
CID 129371121
2-[[(2S)-2-[[(2S)-1-[2-[(2-aminoacetyl)amino]acetyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]acetic acid
CID 46908953
3-hydroxy-2-[(2-oxo-2-piperazin-1-ylethyl)carbamoylamino]butanoic acid
CID 61408614
1-[2-[[2-[(2-aminoacetyl)amino]-3-methylbutanoyl]amino]acetyl]pyrrolidine-2-carboxylic acid
CID 18492387

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[[(2S)-1-[2-[[(2S)-1-cyclopropyl-3-methyl-1-oxobutan-2-yl]carbamoylamino]acetyl]pyrrolidin-2-yl]-hydroxymethyl]amino]-2-ethylnonanoic acid?
The IUPAC name of (2R)-2-[[[(2S)-1-[2-[[(2S)-1-cyclopropyl-3-methyl-1-oxobutan-2-yl]carbamoylamino]acetyl]pyrrolidin-2-yl]-hydroxymethyl]amino]-2-ethylnonanoic acid (CID 143356620) is (2R)-2-[[[(2S)-1-[2-[[(2S)-1-cyclopropyl-3-methyl-1-oxobutan-2-yl]carbamoylamino]acetyl]pyrrolidin-2-yl]-hydroxymethyl]amino]-2-ethylnonanoic acid.
What is the SMILES notation for (2R)-2-[[[(2S)-1-[2-[[(2S)-1-cyclopropyl-3-methyl-1-oxobutan-2-yl]carbamoylamino]acetyl]pyrrolidin-2-yl]-hydroxymethyl]amino]-2-ethylnonanoic acid?
The canonical SMILES for (2R)-2-[[[(2S)-1-[2-[[(2S)-1-cyclopropyl-3-methyl-1-oxobutan-2-yl]carbamoylamino]acetyl]pyrrolidin-2-yl]-hydroxymethyl]amino]-2-ethylnonanoic acid is CCCCCCC[C@@](CC)(NC(O)[C@@H]1CCCN1C(=O)CNC(=O)N[C@H](C(=O)C1CC1)C(C)C)C(=O)O.
What is the InChIKey of (2R)-2-[[[(2S)-1-[2-[[(2S)-1-cyclopropyl-3-methyl-1-oxobutan-2-yl]carbamoylamino]acetyl]pyrrolidin-2-yl]-hydroxymethyl]amino]-2-ethylnonanoic acid?
The InChIKey is QWBKVRXRAVJUFB-UXOMFQOJSA-N. The full InChI is InChI=1S/C27H48N4O6/c1-5-7-8-9-10-15-27(6-2,25(35)36)30-24(34)20-12-11-16-31(20)21(32)17-28-26(37)29-22(18(3)4)23(33)19-13-14-19/h18-20,22,24,30,34H,5-17H2,1-4H3,(H,35,36)(H2,28,29,37)/t20-,22-,24?,27+/m0/s1.
What are the key properties of (2R)-2-[[[(2S)-1-[2-[[(2S)-1-cyclopropyl-3-methyl-1-oxobutan-2-yl]carbamoylamino]acetyl]pyrrolidin-2-yl]-hydroxymethyl]amino]-2-ethylnonanoic acid?
(2R)-2-[[[(2S)-1-[2-[[(2S)-1-cyclopropyl-3-methyl-1-oxobutan-2-yl]carbamoylamino]acetyl]pyrrolidin-2-yl]-hydroxymethyl]amino]-2-ethylnonanoic acid has a molecular weight of 524.70 g/mol, XLogP of 2.78, 17 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[[(2S)-1-[2-[[(2S)-1-cyclopropyl-3-methyl-1-oxobutan-2-yl]carbamoylamino]acetyl]pyrrolidin-2-yl]-hydroxymethyl]amino]-2-ethylnonanoic acid is sourced from PubChem (CID 143356620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).