(2S)-2-[(2-aminoacetyl)amino]-N-[2-(6-methoxy-1H-indol-3-yl)ethyl]-3-pyridin-4-ylpropanamide;1-chloro-4-methylbenzene;N-methylbuta-1,3-dien-2-amine

C33H41ClN6O3 — CID 145181526

About (2S)-2-[(2-aminoacetyl)amino]-N-[2-(6-methoxy-1H-indol-3-yl)ethyl]-3-pyridin-4-ylpropanamide;1-chloro-4-methylbenzene;N-methylbuta-1,3-dien-2-amine

(2S)-2-[(2-aminoacetyl)amino]-N-[2-(6-methoxy-1H-indol-3-yl)ethyl]-3-pyridin-4-ylpropanamide;1-chloro-4-methylbenzene;N-methylbuta-1,3-dien-2-amine (PubChem CID 145181526) has the molecular formula C33H41ClN6O3 and a molecular weight of 605.18 g/mol. Its IUPAC name is (2S)-2-[(2-aminoacetyl)amino]-N-[2-(6-methoxy-1H-indol-3-yl)ethyl]-3-pyridin-4-ylpropanamide;1-chloro-4-methylbenzene;N-methylbuta-1,3-dien-2-amine.

Molecular Properties

• Compound Name: (2S)-2-[(2-aminoacetyl)amino]-N-[2-(6-methoxy-1H-indol-3-yl)ethyl]-3-pyridin-4-ylpropanamide;1-chloro-4-methylbenzene;N-methylbuta-1,3-dien-2-amine
• PubChem CID: 145181526
• Molecular Formula: C33H41ClN6O3
• Molecular Weight: 605.18 g/mol
• Exact Mass: 604.29
• IUPAC Name: (2S)-2-[(2-aminoacetyl)amino]-N-[2-(6-methoxy-1H-indol-3-yl)ethyl]-3-pyridin-4-ylpropanamide;1-chloro-4-methylbenzene;N-methylbuta-1,3-dien-2-amine
• SMILES: C=CC(=C)NC.COc1ccc2c(CCNC(=O)[C@H](Cc3ccncc3)NC(=O)CN)c[nH]c2c1.Cc1ccc(Cl)cc1
• InChI: InChI=1S/C21H25N5O3.C7H7Cl.C5H9N/c1-29-16-2-3-17-15(13-25-18(17)11-16)6-9-24-21(28)19(26-20(27)12-22)10-14-4-7-23-8-5-14;1-6-2-4-7(8)5-3-6;1-4-5(2)6-3/h2-5,7-8,11,13,19,25H,6,9-10,12,22H2,1H3,(H,24,28)(H,26,27);2-5H,1H3;4,6H,1-2H2,3H3/t19-;;/m0../s1
• InChIKey: PRDACXZFFSWNJA-TXEPZDRESA-N
• XLogP: 4.47
• TPSA: 134.16 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	605.18
LogP ≤ 5	4.47
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2-aminoacetyl)amino]-N-[2-(6-methoxy-1H-indol-3-yl)ethyl]-3-pyridin-4-ylpropanamide;1-chloro-4-methylbenzene;N-methylbuta-1,3-dien-2-amine?

The IUPAC name of (2S)-2-[(2-aminoacetyl)amino]-N-[2-(6-methoxy-1H-indol-3-yl)ethyl]-3-pyridin-4-ylpropanamide;1-chloro-4-methylbenzene;N-methylbuta-1,3-dien-2-amine (CID 145181526) is (2S)-2-[(2-aminoacetyl)amino]-N-[2-(6-methoxy-1H-indol-3-yl)ethyl]-3-pyridin-4-ylpropanamide;1-chloro-4-methylbenzene;N-methylbuta-1,3-dien-2-amine.

What is the SMILES notation for (2S)-2-[(2-aminoacetyl)amino]-N-[2-(6-methoxy-1H-indol-3-yl)ethyl]-3-pyridin-4-ylpropanamide;1-chloro-4-methylbenzene;N-methylbuta-1,3-dien-2-amine?

The canonical SMILES for (2S)-2-[(2-aminoacetyl)amino]-N-[2-(6-methoxy-1H-indol-3-yl)ethyl]-3-pyridin-4-ylpropanamide;1-chloro-4-methylbenzene;N-methylbuta-1,3-dien-2-amine is C=CC(=C)NC.COc1ccc2c(CCNC(=O)[C@H](Cc3ccncc3)NC(=O)CN)c[nH]c2c1.Cc1ccc(Cl)cc1.

What is the InChIKey of (2S)-2-[(2-aminoacetyl)amino]-N-[2-(6-methoxy-1H-indol-3-yl)ethyl]-3-pyridin-4-ylpropanamide;1-chloro-4-methylbenzene;N-methylbuta-1,3-dien-2-amine?

The InChIKey is PRDACXZFFSWNJA-TXEPZDRESA-N. The full InChI is InChI=1S/C21H25N5O3.C7H7Cl.C5H9N/c1-29-16-2-3-17-15(13-25-18(17)11-16)6-9-24-21(28)19(26-20(27)12-22)10-14-4-7-23-8-5-14;1-6-2-4-7(8)5-3-6;1-4-5(2)6-3/h2-5,7-8,11,13,19,25H,6,9-10,12,22H2,1H3,(H,24,28)(H,26,27);2-5H,1H3;4,6H,1-2H2,3H3/t19-;;/m0../s1.

What are the key properties of (2S)-2-[(2-aminoacetyl)amino]-N-[2-(6-methoxy-1H-indol-3-yl)ethyl]-3-pyridin-4-ylpropanamide;1-chloro-4-methylbenzene;N-methylbuta-1,3-dien-2-amine?

(2S)-2-[(2-aminoacetyl)amino]-N-[2-(6-methoxy-1H-indol-3-yl)ethyl]-3-pyridin-4-ylpropanamide;1-chloro-4-methylbenzene;N-methylbuta-1,3-dien-2-amine has a molecular weight of 605.18 g/mol, XLogP of 4.47, 11 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[(2-aminoacetyl)amino]-N-[2-(6-methoxy-1H-indol-3-yl)ethyl]-3-pyridin-4-ylpropanamide;1-chloro-4-methylbenzene;N-methylbuta-1,3-dien-2-amine is sourced from PubChem (CID 145181526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).