2-[(2-aminoacetyl)amino]-5-(diaminomethylideneamino)-N-[2-[[3-(1H-indol-3-yl)-1-(methylamino)-1-oxopropan-2-yl]amino]-2-oxoethyl]pentanamide;ethane;2-propylguanidine

C30H56N12O4 — CID 166137054

About 2-[(2-aminoacetyl)amino]-5-(diaminomethylideneamino)-N-[2-[[3-(1H-indol-3-yl)-1-(methylamino)-1-oxopropan-2-yl]amino]-2-oxoethyl]pentanamide;ethane;2-propylguanidine

2-[(2-aminoacetyl)amino]-5-(diaminomethylideneamino)-N-[2-[[3-(1H-indol-3-yl)-1-(methylamino)-1-oxopropan-2-yl]amino]-2-oxoethyl]pentanamide;ethane;2-propylguanidine (PubChem CID 166137054) has the molecular formula C30H56N12O4 and a molecular weight of 648.86 g/mol. Its IUPAC name is 2-[(2-aminoacetyl)amino]-5-(diaminomethylideneamino)-N-[2-[[3-(1H-indol-3-yl)-1-(methylamino)-1-oxopropan-2-yl]amino]-2-oxoethyl]pentanamide;ethane;2-propylguanidine.

Molecular Properties

• Compound Name: 2-[(2-aminoacetyl)amino]-5-(diaminomethylideneamino)-N-[2-[[3-(1H-indol-3-yl)-1-(methylamino)-1-oxopropan-2-yl]amino]-2-oxoethyl]pentanamide;ethane;2-propylguanidine
• PubChem CID: 166137054
• Molecular Formula: C30H56N12O4
• Molecular Weight: 648.86 g/mol
• Exact Mass: 648.45
• IUPAC Name: 2-[(2-aminoacetyl)amino]-5-(diaminomethylideneamino)-N-[2-[[3-(1H-indol-3-yl)-1-(methylamino)-1-oxopropan-2-yl]amino]-2-oxoethyl]pentanamide;ethane;2-propylguanidine
• SMILES: CC.CC.CCCN=C(N)N.CNC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)CNC(=O)C(CCCN=C(N)N)NC(=O)CN
• InChI: InChI=1S/C22H33N9O4.C4H11N3.2C2H6/c1-26-20(34)17(9-13-11-28-15-6-3-2-5-14(13)15)31-19(33)12-29-21(35)16(30-18(32)10-23)7-4-8-27-22(24)25;1-2-3-7-4(5)6;2*1-2/h2-3,5-6,11,16-17,28H,4,7-10,12,23H2,1H3,(H,26,34)(H,29,35)(H,30,32)(H,31,33)(H4,24,25,27);2-3H2,1H3,(H4,5,6,7);2*1-2H3
• InChIKey: OITZKPWCGGVBTC-UHFFFAOYSA-N
• XLogP: -0.72
• TPSA: 287.01 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	648.86
LogP ≤ 5	-0.72
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 2-[(2-aminoacetyl)amino]-5-(diaminomethylideneamino)-N-[2-[[3-(1H-indol-3-yl)-1-(methylamino)-1-oxopropan-2-yl]amino]-2-oxoethyl]pentanamide;ethane;2-propylguanidine?

The IUPAC name of 2-[(2-aminoacetyl)amino]-5-(diaminomethylideneamino)-N-[2-[[3-(1H-indol-3-yl)-1-(methylamino)-1-oxopropan-2-yl]amino]-2-oxoethyl]pentanamide;ethane;2-propylguanidine (CID 166137054) is 2-[(2-aminoacetyl)amino]-5-(diaminomethylideneamino)-N-[2-[[3-(1H-indol-3-yl)-1-(methylamino)-1-oxopropan-2-yl]amino]-2-oxoethyl]pentanamide;ethane;2-propylguanidine.

What is the SMILES notation for 2-[(2-aminoacetyl)amino]-5-(diaminomethylideneamino)-N-[2-[[3-(1H-indol-3-yl)-1-(methylamino)-1-oxopropan-2-yl]amino]-2-oxoethyl]pentanamide;ethane;2-propylguanidine?

The canonical SMILES for 2-[(2-aminoacetyl)amino]-5-(diaminomethylideneamino)-N-[2-[[3-(1H-indol-3-yl)-1-(methylamino)-1-oxopropan-2-yl]amino]-2-oxoethyl]pentanamide;ethane;2-propylguanidine is CC.CC.CCCN=C(N)N.CNC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)CNC(=O)C(CCCN=C(N)N)NC(=O)CN.

What is the InChIKey of 2-[(2-aminoacetyl)amino]-5-(diaminomethylideneamino)-N-[2-[[3-(1H-indol-3-yl)-1-(methylamino)-1-oxopropan-2-yl]amino]-2-oxoethyl]pentanamide;ethane;2-propylguanidine?

The InChIKey is OITZKPWCGGVBTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33N9O4.C4H11N3.2C2H6/c1-26-20(34)17(9-13-11-28-15-6-3-2-5-14(13)15)31-19(33)12-29-21(35)16(30-18(32)10-23)7-4-8-27-22(24)25;1-2-3-7-4(5)6;2*1-2/h2-3,5-6,11,16-17,28H,4,7-10,12,23H2,1H3,(H,26,34)(H,29,35)(H,30,32)(H,31,33)(H4,24,25,27);2-3H2,1H3,(H4,5,6,7);2*1-2H3.

What are the key properties of 2-[(2-aminoacetyl)amino]-5-(diaminomethylideneamino)-N-[2-[[3-(1H-indol-3-yl)-1-(methylamino)-1-oxopropan-2-yl]amino]-2-oxoethyl]pentanamide;ethane;2-propylguanidine?

2-[(2-aminoacetyl)amino]-5-(diaminomethylideneamino)-N-[2-[[3-(1H-indol-3-yl)-1-(methylamino)-1-oxopropan-2-yl]amino]-2-oxoethyl]pentanamide;ethane;2-propylguanidine has a molecular weight of 648.86 g/mol, XLogP of -0.72, 15 rotatable bonds, 10 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2-aminoacetyl)amino]-5-(diaminomethylideneamino)-N-[2-[[3-(1H-indol-3-yl)-1-(methylamino)-1-oxopropan-2-yl]amino]-2-oxoethyl]pentanamide;ethane;2-propylguanidine is sourced from PubChem (CID 166137054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).