dipropan-2-yl (2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-6-imino-5-oxohexanoyl]amino]pentanedioate

C30H41N5O8 — CID 167000157

About dipropan-2-yl (2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-6-imino-5-oxohexanoyl]amino]pentanedioate

dipropan-2-yl (2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-6-imino-5-oxohexanoyl]amino]pentanedioate (PubChem CID 167000157) has the molecular formula C30H41N5O8 and a molecular weight of 599.69 g/mol. Its IUPAC name is dipropan-2-yl (2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-6-imino-5-oxohexanoyl]amino]pentanedioate.

Molecular Properties

• Compound Name: dipropan-2-yl (2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-6-imino-5-oxohexanoyl]amino]pentanedioate
• PubChem CID: 167000157
• Molecular Formula: C30H41N5O8
• Molecular Weight: 599.69 g/mol
• Exact Mass: 599.30
• IUPAC Name: dipropan-2-yl (2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-6-imino-5-oxohexanoyl]amino]pentanedioate
• SMILES: [H]/N=C/C(=O)CC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(C)=O)C(=O)N[C@@H](CCC(=O)OC(C)C)C(=O)OC(C)C
• InChI: InChI=1S/C30H41N5O8/c1-17(2)42-27(38)13-12-25(30(41)43-18(3)4)35-28(39)24(11-10-21(37)15-31)34-29(40)26(33-19(5)36)14-20-16-32-23-9-7-6-8-22(20)23/h6-9,15-18,24-26,31-32H,10-14H2,1-5H3,(H,33,36)(H,34,40)(H,35,39)/b31-15+/t24-,25-,26-/m0/s1
• InChIKey: AQBSJVMOBQIBED-NOWIZYIRSA-N
• XLogP: 1.87
• TPSA: 196.61 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 17
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	599.69
LogP ≤ 5	1.87
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of dipropan-2-yl (2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-6-imino-5-oxohexanoyl]amino]pentanedioate?

The IUPAC name of dipropan-2-yl (2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-6-imino-5-oxohexanoyl]amino]pentanedioate (CID 167000157) is dipropan-2-yl (2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-6-imino-5-oxohexanoyl]amino]pentanedioate.

What is the SMILES notation for dipropan-2-yl (2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-6-imino-5-oxohexanoyl]amino]pentanedioate?

The canonical SMILES for dipropan-2-yl (2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-6-imino-5-oxohexanoyl]amino]pentanedioate is [H]/N=C/C(=O)CC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(C)=O)C(=O)N[C@@H](CCC(=O)OC(C)C)C(=O)OC(C)C.

What is the InChIKey of dipropan-2-yl (2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-6-imino-5-oxohexanoyl]amino]pentanedioate?

The InChIKey is AQBSJVMOBQIBED-NOWIZYIRSA-N. The full InChI is InChI=1S/C30H41N5O8/c1-17(2)42-27(38)13-12-25(30(41)43-18(3)4)35-28(39)24(11-10-21(37)15-31)34-29(40)26(33-19(5)36)14-20-16-32-23-9-7-6-8-22(20)23/h6-9,15-18,24-26,31-32H,10-14H2,1-5H3,(H,33,36)(H,34,40)(H,35,39)/b31-15+/t24-,25-,26-/m0/s1.

What are the key properties of dipropan-2-yl (2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-6-imino-5-oxohexanoyl]amino]pentanedioate?

dipropan-2-yl (2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-6-imino-5-oxohexanoyl]amino]pentanedioate has a molecular weight of 599.69 g/mol, XLogP of 1.87, 17 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for dipropan-2-yl (2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-6-imino-5-oxohexanoyl]amino]pentanedioate is sourced from PubChem (CID 167000157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).