(2S)-3-[2-[(2S)-1-[(2S)-2-aminopropanoyl]pyrrolidine-2-carbonyl]phenyl]-2-(2,5-dihydroxypyrrol-1-yl)-N-(4-nitrophenyl)propanamide

C27H29N5O7 — CID 54098677

IUPAC(2S)-3-[2-[(2S)-1-[(2S)-2-aminopropanoyl]pyrrolidine-2-carbonyl]phenyl]-2-(2,5-dihydroxypyrrol-1-yl)-N-(4-nitrophenyl)propanamide
SMILESC[C@H](N)C(=O)N1CCC[C@H]1C(=O)c1ccccc1C[C@@H](C(=O)Nc1ccc([N+](=O)[O-])cc1)n1c(O)ccc1O
InChIInChI=1S/C27H29N5O7/c1-16(28)27(37)30-14-4-7-21(30)25(35)20-6-3-2-5-17(20)15-22(31-23(33)12-13-24(31)34)26(36)29-18-8-10-19(11-9-18)32(38)39/h2-3,5-6,8-13,16,21-22,33-34H,4,7,14-15,28H2,1H3,(H,29,36)/t16-,21-,22-/m0/s1
InChIKeyMYZJSFUKYFKNBS-SSKFGXFMSA-N
MW535.56 g/mol
LogP2.75
Rot. Bonds9

About (2S)-3-[2-[(2S)-1-[(2S)-2-aminopropanoyl]pyrrolidine-2-carbonyl]phenyl]-2-(2,5-dihydroxypyrrol-1-yl)-N-(4-nitrophenyl)propanamide

(2S)-3-[2-[(2S)-1-[(2S)-2-aminopropanoyl]pyrrolidine-2-carbonyl]phenyl]-2-(2,5-dihydroxypyrrol-1-yl)-N-(4-nitrophenyl)propanamide (PubChem CID 54098677) has the molecular formula C27H29N5O7 and a molecular weight of 535.56 g/mol. Its IUPAC name is (2S)-3-[2-[(2S)-1-[(2S)-2-aminopropanoyl]pyrrolidine-2-carbonyl]phenyl]-2-(2,5-dihydroxypyrrol-1-yl)-N-(4-nitrophenyl)propanamide.

Molecular Properties

Compound Name(2S)-3-[2-[(2S)-1-[(2S)-2-aminopropanoyl]pyrrolidine-2-carbonyl]phenyl]-2-(2,5-dihydroxypyrrol-1-yl)-N-(4-nitrophenyl)propanamide
PubChem CID54098677
Molecular FormulaC27H29N5O7
Molecular Weight535.56 g/mol
Exact Mass535.21
IUPAC Name(2S)-3-[2-[(2S)-1-[(2S)-2-aminopropanoyl]pyrrolidine-2-carbonyl]phenyl]-2-(2,5-dihydroxypyrrol-1-yl)-N-(4-nitrophenyl)propanamide
SMILESC[C@H](N)C(=O)N1CCC[C@H]1C(=O)c1ccccc1C[C@@H](C(=O)Nc1ccc([N+](=O)[O-])cc1)n1c(O)ccc1O
InChIInChI=1S/C27H29N5O7/c1-16(28)27(37)30-14-4-7-21(30)25(35)20-6-3-2-5-17(20)15-22(31-23(33)12-13-24(31)34)26(36)29-18-8-10-19(11-9-18)32(38)39/h2-3,5-6,8-13,16,21-22,33-34H,4,7,14-15,28H2,1H3,(H,29,36)/t16-,21-,22-/m0/s1
InChIKeyMYZJSFUKYFKNBS-SSKFGXFMSA-N
XLogP2.75
TPSA181.03 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.56
LogP ≤ 52.75
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-[2-[(2S)-1-[(2S)-2-aminopropanoyl]pyrrolidine-2-carbonyl]phenyl]-2-(2,5-dihydroxypyrrol-1-yl)-N-(4-nitrophenyl)propanamide?
The IUPAC name of (2S)-3-[2-[(2S)-1-[(2S)-2-aminopropanoyl]pyrrolidine-2-carbonyl]phenyl]-2-(2,5-dihydroxypyrrol-1-yl)-N-(4-nitrophenyl)propanamide (CID 54098677) is (2S)-3-[2-[(2S)-1-[(2S)-2-aminopropanoyl]pyrrolidine-2-carbonyl]phenyl]-2-(2,5-dihydroxypyrrol-1-yl)-N-(4-nitrophenyl)propanamide.
What is the SMILES notation for (2S)-3-[2-[(2S)-1-[(2S)-2-aminopropanoyl]pyrrolidine-2-carbonyl]phenyl]-2-(2,5-dihydroxypyrrol-1-yl)-N-(4-nitrophenyl)propanamide?
The canonical SMILES for (2S)-3-[2-[(2S)-1-[(2S)-2-aminopropanoyl]pyrrolidine-2-carbonyl]phenyl]-2-(2,5-dihydroxypyrrol-1-yl)-N-(4-nitrophenyl)propanamide is C[C@H](N)C(=O)N1CCC[C@H]1C(=O)c1ccccc1C[C@@H](C(=O)Nc1ccc([N+](=O)[O-])cc1)n1c(O)ccc1O.
What is the InChIKey of (2S)-3-[2-[(2S)-1-[(2S)-2-aminopropanoyl]pyrrolidine-2-carbonyl]phenyl]-2-(2,5-dihydroxypyrrol-1-yl)-N-(4-nitrophenyl)propanamide?
The InChIKey is MYZJSFUKYFKNBS-SSKFGXFMSA-N. The full InChI is InChI=1S/C27H29N5O7/c1-16(28)27(37)30-14-4-7-21(30)25(35)20-6-3-2-5-17(20)15-22(31-23(33)12-13-24(31)34)26(36)29-18-8-10-19(11-9-18)32(38)39/h2-3,5-6,8-13,16,21-22,33-34H,4,7,14-15,28H2,1H3,(H,29,36)/t16-,21-,22-/m0/s1.
What are the key properties of (2S)-3-[2-[(2S)-1-[(2S)-2-aminopropanoyl]pyrrolidine-2-carbonyl]phenyl]-2-(2,5-dihydroxypyrrol-1-yl)-N-(4-nitrophenyl)propanamide?
(2S)-3-[2-[(2S)-1-[(2S)-2-aminopropanoyl]pyrrolidine-2-carbonyl]phenyl]-2-(2,5-dihydroxypyrrol-1-yl)-N-(4-nitrophenyl)propanamide has a molecular weight of 535.56 g/mol, XLogP of 2.75, 9 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[2-[(2S)-1-[(2S)-2-aminopropanoyl]pyrrolidine-2-carbonyl]phenyl]-2-(2,5-dihydroxypyrrol-1-yl)-N-(4-nitrophenyl)propanamide is sourced from PubChem (CID 54098677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).