(2S)-2-[[(3S)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carbonyl]amino]butanediamide

C16H19N5O3 — CID 67917373

IUPAC(2S)-2-[[(3S)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carbonyl]amino]butanediamide
SMILESNC(=O)C[C@H](NC(=O)[C@@H]1Cc2c([nH]c3ccccc23)CN1)C(N)=O
InChIInChI=1S/C16H19N5O3/c17-14(22)6-11(15(18)23)21-16(24)12-5-9-8-3-1-2-4-10(8)20-13(9)7-19-12/h1-4,11-12,19-20H,5-7H2,(H2,17,22)(H2,18,23)(H,21,24)/t11-,12-/m0/s1
InChIKeyQVEYLMTYRVRRPI-RYUDHWBXSA-N
MW329.36 g/mol
LogP-0.97
Rot. Bonds5

About (2S)-2-[[(3S)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carbonyl]amino]butanediamide

(2S)-2-[[(3S)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carbonyl]amino]butanediamide (PubChem CID 67917373) has the molecular formula C16H19N5O3 and a molecular weight of 329.36 g/mol. Its IUPAC name is (2S)-2-[[(3S)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carbonyl]amino]butanediamide.

Molecular Properties

Compound Name(2S)-2-[[(3S)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carbonyl]amino]butanediamide
PubChem CID67917373
Molecular FormulaC16H19N5O3
Molecular Weight329.36 g/mol
Exact Mass329.15
IUPAC Name(2S)-2-[[(3S)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carbonyl]amino]butanediamide
SMILESNC(=O)C[C@H](NC(=O)[C@@H]1Cc2c([nH]c3ccccc23)CN1)C(N)=O
InChIInChI=1S/C16H19N5O3/c17-14(22)6-11(15(18)23)21-16(24)12-5-9-8-3-1-2-4-10(8)20-13(9)7-19-12/h1-4,11-12,19-20H,5-7H2,(H2,17,22)(H2,18,23)(H,21,24)/t11-,12-/m0/s1
InChIKeyQVEYLMTYRVRRPI-RYUDHWBXSA-N
XLogP-0.97
TPSA143.10 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.36
LogP ≤ 5-0.97
H-Bond Donors ≤ 55
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)-2-[[(3S)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carbonyl]amino]butanediamide?
The IUPAC name of (2S)-2-[[(3S)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carbonyl]amino]butanediamide (CID 67917373) is (2S)-2-[[(3S)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carbonyl]amino]butanediamide.
What is the SMILES notation for (2S)-2-[[(3S)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carbonyl]amino]butanediamide?
The canonical SMILES for (2S)-2-[[(3S)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carbonyl]amino]butanediamide is NC(=O)C[C@H](NC(=O)[C@@H]1Cc2c([nH]c3ccccc23)CN1)C(N)=O.
What is the InChIKey of (2S)-2-[[(3S)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carbonyl]amino]butanediamide?
The InChIKey is QVEYLMTYRVRRPI-RYUDHWBXSA-N. The full InChI is InChI=1S/C16H19N5O3/c17-14(22)6-11(15(18)23)21-16(24)12-5-9-8-3-1-2-4-10(8)20-13(9)7-19-12/h1-4,11-12,19-20H,5-7H2,(H2,17,22)(H2,18,23)(H,21,24)/t11-,12-/m0/s1.
What are the key properties of (2S)-2-[[(3S)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carbonyl]amino]butanediamide?
(2S)-2-[[(3S)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carbonyl]amino]butanediamide has a molecular weight of 329.36 g/mol, XLogP of -0.97, 5 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(3S)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carbonyl]amino]butanediamide is sourced from PubChem (CID 67917373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).