(2S)-2-acetamido-N-[1-[[(2S)-1-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]-5-(diaminomethylideneamino)pentanamide

C29H46N12O5 — CID 25030860

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

(2S)-2-acetamido-N-[1-[[(2S)-1-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]-5-(diaminomethylideneamino)pentanamide (PubChem CID 25030860) has the molecular formula C29H46N12O5 and a molecular weight of 642.77 g/mol. Its IUPAC name is (2S)-2-acetamido-N-[1-[[(2S)-1-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]-5-(diaminomethylideneamino)pentanamide.

Molecular Properties

• Compound Name: (2S)-2-acetamido-N-[1-[[(2S)-1-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]-5-(diaminomethylideneamino)pentanamide
• PubChem CID: 25030860
• Molecular Formula: C29H46N12O5
• Molecular Weight: 642.77 g/mol
• Exact Mass: 642.37
• IUPAC Name: (2S)-2-acetamido-N-[1-[[(2S)-1-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]-5-(diaminomethylideneamino)pentanamide
• SMILES: CC(=O)N[C@@H](CCCN=C(N)N)C(=O)NC(C)(C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
• InChI: InChI=1S/C29H46N12O5/c1-16(42)38-21(11-7-13-36-28(33)34)25(45)41-29(2,3)26(46)40-20(10-6-12-35-27(31)32)24(44)39-22(23(30)43)14-17-15-37-19-9-5-4-8-18(17)19/h4-5,8-9,15,20-22,37H,6-7,10-14H2,1-3H3,(H2,30,43)(H,38,42)(H,39,44)(H,40,46)(H,41,45)(H4,31,32,35)(H4,33,34,36)/t20-,21-,22-/m0/s1
• InChIKey: UHHFETBFEXVAJS-FKBYEOEOSA-N
• XLogP: -2.33
• TPSA: 304.08 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 7
• Rotatable Bonds: 18
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	642.77
LogP ≤ 5	-2.33
H-Bond Donors ≤ 5	10
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-acetamido-N-[1-[[(2S)-1-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]-5-(diaminomethylideneamino)pentanamide?

The IUPAC name of (2S)-2-acetamido-N-[1-[[(2S)-1-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]-5-(diaminomethylideneamino)pentanamide (CID 25030860) is (2S)-2-acetamido-N-[1-[[(2S)-1-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]-5-(diaminomethylideneamino)pentanamide.

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

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

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

The InChIKey is UHHFETBFEXVAJS-FKBYEOEOSA-N. The full InChI is InChI=1S/C29H46N12O5/c1-16(42)38-21(11-7-13-36-28(33)34)25(45)41-29(2,3)26(46)40-20(10-6-12-35-27(31)32)24(44)39-22(23(30)43)14-17-15-37-19-9-5-4-8-18(17)19/h4-5,8-9,15,20-22,37H,6-7,10-14H2,1-3H3,(H2,30,43)(H,38,42)(H,39,44)(H,40,46)(H,41,45)(H4,31,32,35)(H4,33,34,36)/t20-,21-,22-/m0/s1.

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

(2S)-2-acetamido-N-[1-[[(2S)-1-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]-5-(diaminomethylideneamino)pentanamide has a molecular weight of 642.77 g/mol, XLogP of -2.33, 18 rotatable bonds, 10 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-acetamido-N-[1-[[(2S)-1-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]-5-(diaminomethylideneamino)pentanamide is sourced from PubChem (CID 25030860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).