(2S)-2-[[(3R)-3-[[(2S)-2-acetamido-3-(1H-imidazol-5-yl)propanoyl]amino]-4-phenylbutanoyl]amino]-N-[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-5-(diaminomethylideneamino)pentanamide

C35H45N11O5 — CID 122179550

About (2S)-2-[[(3R)-3-[[(2S)-2-acetamido-3-(1H-imidazol-5-yl)propanoyl]amino]-4-phenylbutanoyl]amino]-N-[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-5-(diaminomethylideneamino)pentanamide

(2S)-2-[[(3R)-3-[[(2S)-2-acetamido-3-(1H-imidazol-5-yl)propanoyl]amino]-4-phenylbutanoyl]amino]-N-[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-5-(diaminomethylideneamino)pentanamide (PubChem CID 122179550) has the molecular formula C35H45N11O5 and a molecular weight of 699.82 g/mol. Its IUPAC name is (2S)-2-[[(3R)-3-[[(2S)-2-acetamido-3-(1H-imidazol-5-yl)propanoyl]amino]-4-phenylbutanoyl]amino]-N-[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-5-(diaminomethylideneamino)pentanamide.

Molecular Properties

• Compound Name: (2S)-2-[[(3R)-3-[[(2S)-2-acetamido-3-(1H-imidazol-5-yl)propanoyl]amino]-4-phenylbutanoyl]amino]-N-[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-5-(diaminomethylideneamino)pentanamide
• PubChem CID: 122179550
• Molecular Formula: C35H45N11O5
• Molecular Weight: 699.82 g/mol
• Exact Mass: 699.36
• IUPAC Name: (2S)-2-[[(3R)-3-[[(2S)-2-acetamido-3-(1H-imidazol-5-yl)propanoyl]amino]-4-phenylbutanoyl]amino]-N-[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-5-(diaminomethylideneamino)pentanamide
• SMILES: CC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CC(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O)Cc1ccccc1
• InChI: InChI=1S/C35H45N11O5/c1-21(47)43-30(16-25-19-39-20-42-25)34(51)44-24(14-22-8-3-2-4-9-22)17-31(48)45-28(12-7-13-40-35(37)38)33(50)46-29(32(36)49)15-23-18-41-27-11-6-5-10-26(23)27/h2-6,8-11,18-20,24,28-30,41H,7,12-17H2,1H3,(H2,36,49)(H,39,42)(H,43,47)(H,44,51)(H,45,48)(H,46,50)(H4,37,38,40)/t24-,28+,29+,30+/m1/s1
• InChIKey: LLXNMZKMMPPHTG-GKIXMTHWSA-N
• XLogP: -0.19
• TPSA: 268.36 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 7
• Rotatable Bonds: 19
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	699.82
LogP ≤ 5	-0.19
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(3R)-3-[[(2S)-2-acetamido-3-(1H-imidazol-5-yl)propanoyl]amino]-4-phenylbutanoyl]amino]-N-[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-5-(diaminomethylideneamino)pentanamide?

The IUPAC name of (2S)-2-[[(3R)-3-[[(2S)-2-acetamido-3-(1H-imidazol-5-yl)propanoyl]amino]-4-phenylbutanoyl]amino]-N-[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-5-(diaminomethylideneamino)pentanamide (CID 122179550) is (2S)-2-[[(3R)-3-[[(2S)-2-acetamido-3-(1H-imidazol-5-yl)propanoyl]amino]-4-phenylbutanoyl]amino]-N-[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-5-(diaminomethylideneamino)pentanamide.

What is the SMILES notation for (2S)-2-[[(3R)-3-[[(2S)-2-acetamido-3-(1H-imidazol-5-yl)propanoyl]amino]-4-phenylbutanoyl]amino]-N-[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-5-(diaminomethylideneamino)pentanamide?

The canonical SMILES for (2S)-2-[[(3R)-3-[[(2S)-2-acetamido-3-(1H-imidazol-5-yl)propanoyl]amino]-4-phenylbutanoyl]amino]-N-[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-5-(diaminomethylideneamino)pentanamide is CC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CC(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O)Cc1ccccc1.

What is the InChIKey of (2S)-2-[[(3R)-3-[[(2S)-2-acetamido-3-(1H-imidazol-5-yl)propanoyl]amino]-4-phenylbutanoyl]amino]-N-[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-5-(diaminomethylideneamino)pentanamide?

The InChIKey is LLXNMZKMMPPHTG-GKIXMTHWSA-N. The full InChI is InChI=1S/C35H45N11O5/c1-21(47)43-30(16-25-19-39-20-42-25)34(51)44-24(14-22-8-3-2-4-9-22)17-31(48)45-28(12-7-13-40-35(37)38)33(50)46-29(32(36)49)15-23-18-41-27-11-6-5-10-26(23)27/h2-6,8-11,18-20,24,28-30,41H,7,12-17H2,1H3,(H2,36,49)(H,39,42)(H,43,47)(H,44,51)(H,45,48)(H,46,50)(H4,37,38,40)/t24-,28+,29+,30+/m1/s1.

What are the key properties of (2S)-2-[[(3R)-3-[[(2S)-2-acetamido-3-(1H-imidazol-5-yl)propanoyl]amino]-4-phenylbutanoyl]amino]-N-[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-5-(diaminomethylideneamino)pentanamide?

(2S)-2-[[(3R)-3-[[(2S)-2-acetamido-3-(1H-imidazol-5-yl)propanoyl]amino]-4-phenylbutanoyl]amino]-N-[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-5-(diaminomethylideneamino)pentanamide has a molecular weight of 699.82 g/mol, XLogP of -0.19, 19 rotatable bonds, 9 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(3R)-3-[[(2S)-2-acetamido-3-(1H-imidazol-5-yl)propanoyl]amino]-4-phenylbutanoyl]amino]-N-[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-5-(diaminomethylideneamino)pentanamide is sourced from PubChem (CID 122179550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).