2-[[2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-3-sulfanylpropanoic acid;2-amino-N-[1-[(1-amino-1-oxo-3-sulfanylpropan-2-yl)amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-5-(diaminomethylideneamino)pentanamide;2-amino-3-phenylpropanoic acid;2-(2-aminopropanoylamino)-3-(1H-imidazol-5-yl)propanoic acid

C49H76N18O12S2 — CID 175513483

About 2-[[2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-3-sulfanylpropanoic acid;2-amino-N-[1-[(1-amino-1-oxo-3-sulfanylpropan-2-yl)amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-5-(diaminomethylideneamino)pentanamide;2-amino-3-phenylpropanoic acid;2-(2-aminopropanoylamino)-3-(1H-imidazol-5-yl)propanoic acid

2-[[2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-3-sulfanylpropanoic acid;2-amino-N-[1-[(1-amino-1-oxo-3-sulfanylpropan-2-yl)amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-5-(diaminomethylideneamino)pentanamide;2-amino-3-phenylpropanoic acid;2-(2-aminopropanoylamino)-3-(1H-imidazol-5-yl)propanoic acid (PubChem CID 175513483) has the molecular formula C49H76N18O12S2 and a molecular weight of 1173.39 g/mol. Its IUPAC name is 2-[[2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-3-sulfanylpropanoic acid;2-amino-N-[1-[(1-amino-1-oxo-3-sulfanylpropan-2-yl)amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-5-(diaminomethylideneamino)pentanamide;2-amino-3-phenylpropanoic acid;2-(2-aminopropanoylamino)-3-(1H-imidazol-5-yl)propanoic acid.

Molecular Properties

• Compound Name: 2-[[2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-3-sulfanylpropanoic acid;2-amino-N-[1-[(1-amino-1-oxo-3-sulfanylpropan-2-yl)amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-5-(diaminomethylideneamino)pentanamide;2-amino-3-phenylpropanoic acid;2-(2-aminopropanoylamino)-3-(1H-imidazol-5-yl)propanoic acid
• PubChem CID: 175513483
• Molecular Formula: C49H76N18O12S2
• Molecular Weight: 1173.39 g/mol
• Exact Mass: 1172.53
• IUPAC Name: 2-[[2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-3-sulfanylpropanoic acid;2-amino-N-[1-[(1-amino-1-oxo-3-sulfanylpropan-2-yl)amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-5-(diaminomethylideneamino)pentanamide;2-amino-3-phenylpropanoic acid;2-(2-aminopropanoylamino)-3-(1H-imidazol-5-yl)propanoic acid
• SMILES: CC(=O)NC(CCCN=C(N)N)C(=O)NC(CS)C(=O)O.CC(N)C(=O)NC(Cc1cnc[nH]1)C(=O)O.NC(=O)C(CS)NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C(N)CCCN=C(N)N.NC(Cc1ccccc1)C(=O)O
• InChI: InChI=1S/C20H30N8O3S.C11H21N5O4S.C9H14N4O3.C9H11NO2/c21-13(5-3-7-25-20(23)24)18(30)27-15(19(31)28-16(10-32)17(22)29)8-11-9-26-14-6-2-1-4-12(11)14;1-6(17)15-7(3-2-4-14-11(12)13)9(18)16-8(5-21)10(19)20;1-5(10)8(14)13-7(9(15)16)2-6-3-11-4-12-6;10-8(9(11)12)6-7-4-2-1-3-5-7/h1-2,4,6,9,13,15-16,26,32H,3,5,7-8,10,21H2,(H2,22,29)(H,27,30)(H,28,31)(H4,23,24,25);7-8,21H,2-5H2,1H3,(H,15,17)(H,16,18)(H,19,20)(H4,12,13,14);3-5,7H,2,10H2,1H3,(H,11,12)(H,13,14)(H,15,16);1-5,8H,6,10H2,(H,11,12)
• InChIKey: NDGWSRHMFDEOJG-UHFFFAOYSA-N
• XLogP: -3.97
• TPSA: 551.82 Ų
• H-Bond Donors: 20
• H-Bond Acceptors: 17
• Rotatable Bonds: 29
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1173.39
LogP ≤ 5	-3.97
H-Bond Donors ≤ 5	20
H-Bond Acceptors ≤ 10	17

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'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-3-sulfanylpropanoic acid;2-amino-N-[1-[(1-amino-1-oxo-3-sulfanylpropan-2-yl)amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-5-(diaminomethylideneamino)pentanamide;2-amino-3-phenylpropanoic acid;2-(2-aminopropanoylamino)-3-(1H-imidazol-5-yl)propanoic acid?

The IUPAC name of 2-[[2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-3-sulfanylpropanoic acid;2-amino-N-[1-[(1-amino-1-oxo-3-sulfanylpropan-2-yl)amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-5-(diaminomethylideneamino)pentanamide;2-amino-3-phenylpropanoic acid;2-(2-aminopropanoylamino)-3-(1H-imidazol-5-yl)propanoic acid (CID 175513483) is 2-[[2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-3-sulfanylpropanoic acid;2-amino-N-[1-[(1-amino-1-oxo-3-sulfanylpropan-2-yl)amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-5-(diaminomethylideneamino)pentanamide;2-amino-3-phenylpropanoic acid;2-(2-aminopropanoylamino)-3-(1H-imidazol-5-yl)propanoic acid.

What is the SMILES notation for 2-[[2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-3-sulfanylpropanoic acid;2-amino-N-[1-[(1-amino-1-oxo-3-sulfanylpropan-2-yl)amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-5-(diaminomethylideneamino)pentanamide;2-amino-3-phenylpropanoic acid;2-(2-aminopropanoylamino)-3-(1H-imidazol-5-yl)propanoic acid?

The canonical SMILES for 2-[[2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-3-sulfanylpropanoic acid;2-amino-N-[1-[(1-amino-1-oxo-3-sulfanylpropan-2-yl)amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-5-(diaminomethylideneamino)pentanamide;2-amino-3-phenylpropanoic acid;2-(2-aminopropanoylamino)-3-(1H-imidazol-5-yl)propanoic acid is CC(=O)NC(CCCN=C(N)N)C(=O)NC(CS)C(=O)O.CC(N)C(=O)NC(Cc1cnc[nH]1)C(=O)O.NC(=O)C(CS)NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C(N)CCCN=C(N)N.NC(Cc1ccccc1)C(=O)O.

What is the InChIKey of 2-[[2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-3-sulfanylpropanoic acid;2-amino-N-[1-[(1-amino-1-oxo-3-sulfanylpropan-2-yl)amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-5-(diaminomethylideneamino)pentanamide;2-amino-3-phenylpropanoic acid;2-(2-aminopropanoylamino)-3-(1H-imidazol-5-yl)propanoic acid?

The InChIKey is NDGWSRHMFDEOJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N8O3S.C11H21N5O4S.C9H14N4O3.C9H11NO2/c21-13(5-3-7-25-20(23)24)18(30)27-15(19(31)28-16(10-32)17(22)29)8-11-9-26-14-6-2-1-4-12(11)14;1-6(17)15-7(3-2-4-14-11(12)13)9(18)16-8(5-21)10(19)20;1-5(10)8(14)13-7(9(15)16)2-6-3-11-4-12-6;10-8(9(11)12)6-7-4-2-1-3-5-7/h1-2,4,6,9,13,15-16,26,32H,3,5,7-8,10,21H2,(H2,22,29)(H,27,30)(H,28,31)(H4,23,24,25);7-8,21H,2-5H2,1H3,(H,15,17)(H,16,18)(H,19,20)(H4,12,13,14);3-5,7H,2,10H2,1H3,(H,11,12)(H,13,14)(H,15,16);1-5,8H,6,10H2,(H,11,12).

What are the key properties of 2-[[2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-3-sulfanylpropanoic acid;2-amino-N-[1-[(1-amino-1-oxo-3-sulfanylpropan-2-yl)amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-5-(diaminomethylideneamino)pentanamide;2-amino-3-phenylpropanoic acid;2-(2-aminopropanoylamino)-3-(1H-imidazol-5-yl)propanoic acid?

2-[[2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-3-sulfanylpropanoic acid;2-amino-N-[1-[(1-amino-1-oxo-3-sulfanylpropan-2-yl)amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-5-(diaminomethylideneamino)pentanamide;2-amino-3-phenylpropanoic acid;2-(2-aminopropanoylamino)-3-(1H-imidazol-5-yl)propanoic acid has a molecular weight of 1173.39 g/mol, XLogP of -3.97, 29 rotatable bonds, 20 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-3-sulfanylpropanoic acid;2-amino-N-[1-[(1-amino-1-oxo-3-sulfanylpropan-2-yl)amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-5-(diaminomethylideneamino)pentanamide;2-amino-3-phenylpropanoic acid;2-(2-aminopropanoylamino)-3-(1H-imidazol-5-yl)propanoic acid is sourced from PubChem (CID 175513483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).