methyl (2S)-2-[[(2S,3S)-2-[[[(2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-4-methyl-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]pentanoyl]amino]propanoyl]amino]carbamoylamino]-3-methylpentanoyl]amino]-3-methylbutanoate

C36H55N9O9 — CID 10985562

About methyl (2S)-2-[[(2S,3S)-2-[[[(2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-4-methyl-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]pentanoyl]amino]propanoyl]amino]carbamoylamino]-3-methylpentanoyl]amino]-3-methylbutanoate

methyl (2S)-2-[[(2S,3S)-2-[[[(2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-4-methyl-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]pentanoyl]amino]propanoyl]amino]carbamoylamino]-3-methylpentanoyl]amino]-3-methylbutanoate (PubChem CID 10985562) has the molecular formula C36H55N9O9 and a molecular weight of 757.89 g/mol. Its IUPAC name is methyl (2S)-2-[[(2S,3S)-2-[[[(2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-4-methyl-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]pentanoyl]amino]propanoyl]amino]carbamoylamino]-3-methylpentanoyl]amino]-3-methylbutanoate.

Molecular Properties

• Compound Name: methyl (2S)-2-[[(2S,3S)-2-[[[(2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-4-methyl-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]pentanoyl]amino]propanoyl]amino]carbamoylamino]-3-methylpentanoyl]amino]-3-methylbutanoate
• PubChem CID: 10985562
• Molecular Formula: C36H55N9O9
• Molecular Weight: 757.89 g/mol
• Exact Mass: 757.41
• IUPAC Name: methyl (2S)-2-[[(2S,3S)-2-[[[(2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-4-methyl-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]pentanoyl]amino]propanoyl]amino]carbamoylamino]-3-methylpentanoyl]amino]-3-methylbutanoate
• SMILES: CC[C@H](C)[C@H](NC(=O)NNC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)OCc1ccccc1)C(=O)N[C@H](C(=O)OC)C(C)C
• InChI: InChI=1S/C36H55N9O9/c1-9-22(6)29(33(49)42-28(21(4)5)34(50)53-8)43-35(51)45-44-32(48)27(16-25-17-37-19-38-25)41-31(47)26(15-20(2)3)40-30(46)23(7)39-36(52)54-18-24-13-11-10-12-14-24/h10-14,17,19-23,26-29H,9,15-16,18H2,1-8H3,(H,37,38)(H,39,52)(H,40,46)(H,41,47)(H,42,49)(H,44,48)(H2,43,45,51)/t22-,23-,26-,27-,28-,29-/m0/s1
• InChIKey: IVHANADPEKMLMO-UITFUAMFSA-N
• XLogP: 1.34
• TPSA: 250.84 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 10
• Rotatable Bonds: 19
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	757.89
LogP ≤ 5	1.34
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[(2S,3S)-2-[[[(2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-4-methyl-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]pentanoyl]amino]propanoyl]amino]carbamoylamino]-3-methylpentanoyl]amino]-3-methylbutanoate?

The IUPAC name of methyl (2S)-2-[[(2S,3S)-2-[[[(2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-4-methyl-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]pentanoyl]amino]propanoyl]amino]carbamoylamino]-3-methylpentanoyl]amino]-3-methylbutanoate (CID 10985562) is methyl (2S)-2-[[(2S,3S)-2-[[[(2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-4-methyl-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]pentanoyl]amino]propanoyl]amino]carbamoylamino]-3-methylpentanoyl]amino]-3-methylbutanoate.

What is the SMILES notation for methyl (2S)-2-[[(2S,3S)-2-[[[(2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-4-methyl-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]pentanoyl]amino]propanoyl]amino]carbamoylamino]-3-methylpentanoyl]amino]-3-methylbutanoate?

The canonical SMILES for methyl (2S)-2-[[(2S,3S)-2-[[[(2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-4-methyl-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]pentanoyl]amino]propanoyl]amino]carbamoylamino]-3-methylpentanoyl]amino]-3-methylbutanoate is CC[C@H](C)[C@H](NC(=O)NNC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)OCc1ccccc1)C(=O)N[C@H](C(=O)OC)C(C)C.

What is the InChIKey of methyl (2S)-2-[[(2S,3S)-2-[[[(2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-4-methyl-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]pentanoyl]amino]propanoyl]amino]carbamoylamino]-3-methylpentanoyl]amino]-3-methylbutanoate?

The InChIKey is IVHANADPEKMLMO-UITFUAMFSA-N. The full InChI is InChI=1S/C36H55N9O9/c1-9-22(6)29(33(49)42-28(21(4)5)34(50)53-8)43-35(51)45-44-32(48)27(16-25-17-37-19-38-25)41-31(47)26(15-20(2)3)40-30(46)23(7)39-36(52)54-18-24-13-11-10-12-14-24/h10-14,17,19-23,26-29H,9,15-16,18H2,1-8H3,(H,37,38)(H,39,52)(H,40,46)(H,41,47)(H,42,49)(H,44,48)(H2,43,45,51)/t22-,23-,26-,27-,28-,29-/m0/s1.

What are the key properties of methyl (2S)-2-[[(2S,3S)-2-[[[(2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-4-methyl-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]pentanoyl]amino]propanoyl]amino]carbamoylamino]-3-methylpentanoyl]amino]-3-methylbutanoate?

methyl (2S)-2-[[(2S,3S)-2-[[[(2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-4-methyl-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]pentanoyl]amino]propanoyl]amino]carbamoylamino]-3-methylpentanoyl]amino]-3-methylbutanoate has a molecular weight of 757.89 g/mol, XLogP of 1.34, 19 rotatable bonds, 8 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S)-2-[[(2S,3S)-2-[[[(2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-4-methyl-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]pentanoyl]amino]propanoyl]amino]carbamoylamino]-3-methylpentanoyl]amino]-3-methylbutanoate is sourced from PubChem (CID 10985562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).