[(2S)-1-[[(2S)-1-[[(2S,3R)-1-[[(1S)-1-carboxyethyl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-5-(diaminomethylamino)-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]azanium

C16H34N7O6+ — CID 78224720

About [(2S)-1-[[(2S)-1-[[(2S,3R)-1-[[(1S)-1-carboxyethyl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-5-(diaminomethylamino)-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]azanium

[(2S)-1-[[(2S)-1-[[(2S,3R)-1-[[(1S)-1-carboxyethyl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-5-(diaminomethylamino)-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]azanium (PubChem CID 78224720) has the molecular formula C16H34N7O6+ and a molecular weight of 420.49 g/mol. Its IUPAC name is [(2S)-1-[[(2S)-1-[[(2S,3R)-1-[[(1S)-1-carboxyethyl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-5-(diaminomethylamino)-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]azanium.

Molecular Properties

• Compound Name: [(2S)-1-[[(2S)-1-[[(2S,3R)-1-[[(1S)-1-carboxyethyl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-5-(diaminomethylamino)-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]azanium
• PubChem CID: 78224720
• Molecular Formula: C16H34N7O6+
• Molecular Weight: 420.49 g/mol
• Exact Mass: 420.26
• IUPAC Name: [(2S)-1-[[(2S)-1-[[(2S,3R)-1-[[(1S)-1-carboxyethyl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-5-(diaminomethylamino)-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]azanium
• SMILES: C[C@H]([NH3+])C(=O)N[C@@H](CCCNC(N)N)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)O)[C@@H](C)O
• InChI: InChI=1S/C16H33N7O6/c1-7(17)12(25)22-10(5-4-6-20-16(18)19)13(26)23-11(9(3)24)14(27)21-8(2)15(28)29/h7-11,16,20,24H,4-6,17-19H2,1-3H3,(H,21,27)(H,22,25)(H,23,26)(H,28,29)/p+1/t7-,8-,9+,10-,11-/m0/s1
• InChIKey: NHPHRSUGMMONPG-HHKYUTTNSA-O
• XLogP: -4.87
• TPSA: 236.54 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	420.49
LogP ≤ 5	-4.87
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[[(2S)-1-[[(2S,3R)-1-[[(1S)-1-carboxyethyl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-5-(diaminomethylamino)-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]azanium?

The IUPAC name of [(2S)-1-[[(2S)-1-[[(2S,3R)-1-[[(1S)-1-carboxyethyl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-5-(diaminomethylamino)-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]azanium (CID 78224720) is [(2S)-1-[[(2S)-1-[[(2S,3R)-1-[[(1S)-1-carboxyethyl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-5-(diaminomethylamino)-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]azanium.

What is the SMILES notation for [(2S)-1-[[(2S)-1-[[(2S,3R)-1-[[(1S)-1-carboxyethyl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-5-(diaminomethylamino)-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]azanium?

The canonical SMILES for [(2S)-1-[[(2S)-1-[[(2S,3R)-1-[[(1S)-1-carboxyethyl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-5-(diaminomethylamino)-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]azanium is C[C@H]([NH3+])C(=O)N[C@@H](CCCNC(N)N)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)O)[C@@H](C)O.

What is the InChIKey of [(2S)-1-[[(2S)-1-[[(2S,3R)-1-[[(1S)-1-carboxyethyl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-5-(diaminomethylamino)-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]azanium?

The InChIKey is NHPHRSUGMMONPG-HHKYUTTNSA-O. The full InChI is InChI=1S/C16H33N7O6/c1-7(17)12(25)22-10(5-4-6-20-16(18)19)13(26)23-11(9(3)24)14(27)21-8(2)15(28)29/h7-11,16,20,24H,4-6,17-19H2,1-3H3,(H,21,27)(H,22,25)(H,23,26)(H,28,29)/p+1/t7-,8-,9+,10-,11-/m0/s1.

What are the key properties of [(2S)-1-[[(2S)-1-[[(2S,3R)-1-[[(1S)-1-carboxyethyl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-5-(diaminomethylamino)-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]azanium?

[(2S)-1-[[(2S)-1-[[(2S,3R)-1-[[(1S)-1-carboxyethyl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-5-(diaminomethylamino)-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]azanium has a molecular weight of 420.49 g/mol, XLogP of -4.87, 13 rotatable bonds, 9 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-1-[[(2S)-1-[[(2S,3R)-1-[[(1S)-1-carboxyethyl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-5-(diaminomethylamino)-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]azanium is sourced from PubChem (CID 78224720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).