(2S)-2-[[(2R)-2-acetamido-3-naphthalen-2-ylpropanoyl]amino]-N-[(2S)-1-[[(2R)-1-amino-3-naphthalen-2-yl-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-5-(diaminomethylideneamino)pentanamide

C45H49N9O5 — CID 164626062

About (2S)-2-[[(2R)-2-acetamido-3-naphthalen-2-ylpropanoyl]amino]-N-[(2S)-1-[[(2R)-1-amino-3-naphthalen-2-yl-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-5-(diaminomethylideneamino)pentanamide

(2S)-2-[[(2R)-2-acetamido-3-naphthalen-2-ylpropanoyl]amino]-N-[(2S)-1-[[(2R)-1-amino-3-naphthalen-2-yl-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-5-(diaminomethylideneamino)pentanamide (PubChem CID 164626062) has the molecular formula C45H49N9O5 and a molecular weight of 795.95 g/mol. Its IUPAC name is (2S)-2-[[(2R)-2-acetamido-3-naphthalen-2-ylpropanoyl]amino]-N-[(2S)-1-[[(2R)-1-amino-3-naphthalen-2-yl-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-5-(diaminomethylideneamino)pentanamide.

Molecular Properties

• Compound Name: (2S)-2-[[(2R)-2-acetamido-3-naphthalen-2-ylpropanoyl]amino]-N-[(2S)-1-[[(2R)-1-amino-3-naphthalen-2-yl-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-5-(diaminomethylideneamino)pentanamide
• PubChem CID: 164626062
• Molecular Formula: C45H49N9O5
• Molecular Weight: 795.95 g/mol
• Exact Mass: 795.39
• IUPAC Name: (2S)-2-[[(2R)-2-acetamido-3-naphthalen-2-ylpropanoyl]amino]-N-[(2S)-1-[[(2R)-1-amino-3-naphthalen-2-yl-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-5-(diaminomethylideneamino)pentanamide
• SMILES: CC(=O)N[C@H](Cc1ccc2ccccc2c1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](Cc1ccc2ccccc2c1)C(N)=O
• InChI: InChI=1S/C45H49N9O5/c1-27(55)51-39(24-29-17-19-31-10-3-5-12-33(31)22-29)43(58)52-37(15-8-20-49-45(47)48)42(57)54-40(25-34-26-50-36-14-7-6-13-35(34)36)44(59)53-38(41(46)56)23-28-16-18-30-9-2-4-11-32(30)21-28/h2-7,9-14,16-19,21-22,26,37-40,50H,8,15,20,23-25H2,1H3,(H2,46,56)(H,51,55)(H,52,58)(H,53,59)(H,54,57)(H4,47,48,49)/t37-,38+,39+,40-/m0/s1
• InChIKey: TYHPXLGSETWUHC-KQQMQGIYSA-N
• XLogP: 3.00
• TPSA: 239.68 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 6
• Rotatable Bonds: 18
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	795.95
LogP ≤ 5	3.00
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	6

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-[[(2R)-2-acetamido-3-naphthalen-2-ylpropanoyl]amino]-N-[(2S)-1-[[(2R)-1-amino-3-naphthalen-2-yl-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-5-(diaminomethylideneamino)pentanamide?

The IUPAC name of (2S)-2-[[(2R)-2-acetamido-3-naphthalen-2-ylpropanoyl]amino]-N-[(2S)-1-[[(2R)-1-amino-3-naphthalen-2-yl-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-5-(diaminomethylideneamino)pentanamide (CID 164626062) is (2S)-2-[[(2R)-2-acetamido-3-naphthalen-2-ylpropanoyl]amino]-N-[(2S)-1-[[(2R)-1-amino-3-naphthalen-2-yl-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-5-(diaminomethylideneamino)pentanamide.

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

The canonical SMILES for (2S)-2-[[(2R)-2-acetamido-3-naphthalen-2-ylpropanoyl]amino]-N-[(2S)-1-[[(2R)-1-amino-3-naphthalen-2-yl-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-5-(diaminomethylideneamino)pentanamide is CC(=O)N[C@H](Cc1ccc2ccccc2c1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](Cc1ccc2ccccc2c1)C(N)=O.

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

The InChIKey is TYHPXLGSETWUHC-KQQMQGIYSA-N. The full InChI is InChI=1S/C45H49N9O5/c1-27(55)51-39(24-29-17-19-31-10-3-5-12-33(31)22-29)43(58)52-37(15-8-20-49-45(47)48)42(57)54-40(25-34-26-50-36-14-7-6-13-35(34)36)44(59)53-38(41(46)56)23-28-16-18-30-9-2-4-11-32(30)21-28/h2-7,9-14,16-19,21-22,26,37-40,50H,8,15,20,23-25H2,1H3,(H2,46,56)(H,51,55)(H,52,58)(H,53,59)(H,54,57)(H4,47,48,49)/t37-,38+,39+,40-/m0/s1.

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

(2S)-2-[[(2R)-2-acetamido-3-naphthalen-2-ylpropanoyl]amino]-N-[(2S)-1-[[(2R)-1-amino-3-naphthalen-2-yl-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-5-(diaminomethylideneamino)pentanamide has a molecular weight of 795.95 g/mol, XLogP of 3.00, 18 rotatable bonds, 8 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2R)-2-acetamido-3-naphthalen-2-ylpropanoyl]amino]-N-[(2S)-1-[[(2R)-1-amino-3-naphthalen-2-yl-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-5-(diaminomethylideneamino)pentanamide is sourced from PubChem (CID 164626062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).