(2S)-1-[(2S)-4-methyl-2-[[(2S,11S)-9-oxo-10,20-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),3,5,7,14,16,18-heptaene-11-carbonyl]amino]pentanoyl]pyrrolidine-2-carboxylic acid

C30H32N4O5 — CID 95373283

IUPAC(2S)-1-[(2S)-4-methyl-2-[[(2S,11S)-9-oxo-10,20-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),3,5,7,14,16,18-heptaene-11-carbonyl]amino]pentanoyl]pyrrolidine-2-carboxylic acid
SMILESCC(C)C[C@H](NC(=O)[C@@H]1Cc2c([nH]c3ccccc23)[C@@H]2c3ccccc3C(=O)N21)C(=O)N1CCC[C@H]1C(=O)O
InChIInChI=1S/C30H32N4O5/c1-16(2)14-22(29(37)33-13-7-12-23(33)30(38)39)32-27(35)24-15-20-17-8-5-6-11-21(17)31-25(20)26-18-9-3-4-10-19(18)28(36)34(24)26/h3-6,8-11,16,22-24,26,31H,7,12-15H2,1-2H3,(H,32,35)(H,38,39)/t22-,23-,24-,26-/m0/s1
InChIKeyCFUNPOBDQKNWHN-IGRGDXOOSA-N
MW528.61 g/mol
LogP3.24
Rot. Bonds6

About (2S)-1-[(2S)-4-methyl-2-[[(2S,11S)-9-oxo-10,20-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),3,5,7,14,16,18-heptaene-11-carbonyl]amino]pentanoyl]pyrrolidine-2-carboxylic acid

(2S)-1-[(2S)-4-methyl-2-[[(2S,11S)-9-oxo-10,20-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),3,5,7,14,16,18-heptaene-11-carbonyl]amino]pentanoyl]pyrrolidine-2-carboxylic acid (PubChem CID 95373283) has the molecular formula C30H32N4O5 and a molecular weight of 528.61 g/mol. Its IUPAC name is (2S)-1-[(2S)-4-methyl-2-[[(2S,11S)-9-oxo-10,20-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),3,5,7,14,16,18-heptaene-11-carbonyl]amino]pentanoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-[(2S)-4-methyl-2-[[(2S,11S)-9-oxo-10,20-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),3,5,7,14,16,18-heptaene-11-carbonyl]amino]pentanoyl]pyrrolidine-2-carboxylic acid
PubChem CID95373283
Molecular FormulaC30H32N4O5
Molecular Weight528.61 g/mol
Exact Mass528.24
IUPAC Name(2S)-1-[(2S)-4-methyl-2-[[(2S,11S)-9-oxo-10,20-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),3,5,7,14,16,18-heptaene-11-carbonyl]amino]pentanoyl]pyrrolidine-2-carboxylic acid
SMILESCC(C)C[C@H](NC(=O)[C@@H]1Cc2c([nH]c3ccccc23)[C@@H]2c3ccccc3C(=O)N21)C(=O)N1CCC[C@H]1C(=O)O
InChIInChI=1S/C30H32N4O5/c1-16(2)14-22(29(37)33-13-7-12-23(33)30(38)39)32-27(35)24-15-20-17-8-5-6-11-21(17)31-25(20)26-18-9-3-4-10-19(18)28(36)34(24)26/h3-6,8-11,16,22-24,26,31H,7,12-15H2,1-2H3,(H,32,35)(H,38,39)/t22-,23-,24-,26-/m0/s1
InChIKeyCFUNPOBDQKNWHN-IGRGDXOOSA-N
XLogP3.24
TPSA122.81 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.61
LogP ≤ 53.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2S)-4-methyl-2-[[(2S,11S)-9-oxo-10,20-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),3,5,7,14,16,18-heptaene-11-carbonyl]amino]pentanoyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-1-[(2S)-4-methyl-2-[[(2S,11S)-9-oxo-10,20-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),3,5,7,14,16,18-heptaene-11-carbonyl]amino]pentanoyl]pyrrolidine-2-carboxylic acid (CID 95373283) is (2S)-1-[(2S)-4-methyl-2-[[(2S,11S)-9-oxo-10,20-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),3,5,7,14,16,18-heptaene-11-carbonyl]amino]pentanoyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-[(2S)-4-methyl-2-[[(2S,11S)-9-oxo-10,20-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),3,5,7,14,16,18-heptaene-11-carbonyl]amino]pentanoyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-[(2S)-4-methyl-2-[[(2S,11S)-9-oxo-10,20-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),3,5,7,14,16,18-heptaene-11-carbonyl]amino]pentanoyl]pyrrolidine-2-carboxylic acid is CC(C)C[C@H](NC(=O)[C@@H]1Cc2c([nH]c3ccccc23)[C@@H]2c3ccccc3C(=O)N21)C(=O)N1CCC[C@H]1C(=O)O.
What is the InChIKey of (2S)-1-[(2S)-4-methyl-2-[[(2S,11S)-9-oxo-10,20-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),3,5,7,14,16,18-heptaene-11-carbonyl]amino]pentanoyl]pyrrolidine-2-carboxylic acid?
The InChIKey is CFUNPOBDQKNWHN-IGRGDXOOSA-N. The full InChI is InChI=1S/C30H32N4O5/c1-16(2)14-22(29(37)33-13-7-12-23(33)30(38)39)32-27(35)24-15-20-17-8-5-6-11-21(17)31-25(20)26-18-9-3-4-10-19(18)28(36)34(24)26/h3-6,8-11,16,22-24,26,31H,7,12-15H2,1-2H3,(H,32,35)(H,38,39)/t22-,23-,24-,26-/m0/s1.
What are the key properties of (2S)-1-[(2S)-4-methyl-2-[[(2S,11S)-9-oxo-10,20-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),3,5,7,14,16,18-heptaene-11-carbonyl]amino]pentanoyl]pyrrolidine-2-carboxylic acid?
(2S)-1-[(2S)-4-methyl-2-[[(2S,11S)-9-oxo-10,20-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),3,5,7,14,16,18-heptaene-11-carbonyl]amino]pentanoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 528.61 g/mol, XLogP of 3.24, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(2S)-4-methyl-2-[[(2S,11S)-9-oxo-10,20-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),3,5,7,14,16,18-heptaene-11-carbonyl]amino]pentanoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 95373283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).