methyl (2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]-3-(4-hydroxyphenyl)propanoate

C29H36N6O7 — CID 10483341

About methyl (2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]-3-(4-hydroxyphenyl)propanoate

methyl (2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]-3-(4-hydroxyphenyl)propanoate (PubChem CID 10483341) has the molecular formula C29H36N6O7 and a molecular weight of 580.64 g/mol. Its IUPAC name is methyl (2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]-3-(4-hydroxyphenyl)propanoate.

Molecular Properties

• Compound Name: methyl (2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]-3-(4-hydroxyphenyl)propanoate
• PubChem CID: 10483341
• Molecular Formula: C29H36N6O7
• Molecular Weight: 580.64 g/mol
• Exact Mass: 580.26
• IUPAC Name: methyl (2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]-3-(4-hydroxyphenyl)propanoate
• SMILES: COC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(C)=O
• InChI: InChI=1S/C29H36N6O7/c1-17(36)33-24(15-19-16-32-22-7-4-3-6-21(19)22)27(39)34-23(8-5-13-31-29(30)41)26(38)35-25(28(40)42-2)14-18-9-11-20(37)12-10-18/h3-4,6-7,9-12,16,23-25,32,37H,5,8,13-15H2,1-2H3,(H,33,36)(H,34,39)(H,35,38)(H3,30,31,41)/t23-,24-,25-/m0/s1
• InChIKey: OMXNJIYGMSICTF-SDHOMARFSA-N
• XLogP: 0.75
• TPSA: 204.74 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	580.64
LogP ≤ 5	0.75
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]-3-(4-hydroxyphenyl)propanoate?

The IUPAC name of methyl (2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]-3-(4-hydroxyphenyl)propanoate (CID 10483341) is methyl (2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]-3-(4-hydroxyphenyl)propanoate.

What is the SMILES notation for methyl (2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]-3-(4-hydroxyphenyl)propanoate?

The canonical SMILES for methyl (2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]-3-(4-hydroxyphenyl)propanoate is COC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(C)=O.

What is the InChIKey of methyl (2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]-3-(4-hydroxyphenyl)propanoate?

The InChIKey is OMXNJIYGMSICTF-SDHOMARFSA-N. The full InChI is InChI=1S/C29H36N6O7/c1-17(36)33-24(15-19-16-32-22-7-4-3-6-21(19)22)27(39)34-23(8-5-13-31-29(30)41)26(38)35-25(28(40)42-2)14-18-9-11-20(37)12-10-18/h3-4,6-7,9-12,16,23-25,32,37H,5,8,13-15H2,1-2H3,(H,33,36)(H,34,39)(H,35,38)(H3,30,31,41)/t23-,24-,25-/m0/s1.

What are the key properties of methyl (2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]-3-(4-hydroxyphenyl)propanoate?

methyl (2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]-3-(4-hydroxyphenyl)propanoate has a molecular weight of 580.64 g/mol, XLogP of 0.75, 14 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]-3-(4-hydroxyphenyl)propanoate is sourced from PubChem (CID 10483341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).