(2S)-2-amino-N-[(2S)-1-[[(2S)-1-[[2-(3-hydroxypropylamino)-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]butanediamide

C17H32N6O6 — CID 89038414

About (2S)-2-amino-N-[(2S)-1-[[(2S)-1-[[2-(3-hydroxypropylamino)-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]butanediamide

(2S)-2-amino-N-[(2S)-1-[[(2S)-1-[[2-(3-hydroxypropylamino)-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]butanediamide (PubChem CID 89038414) has the molecular formula C17H32N6O6 and a molecular weight of 416.48 g/mol. Its IUPAC name is (2S)-2-amino-N-[(2S)-1-[[(2S)-1-[[2-(3-hydroxypropylamino)-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]butanediamide.

Molecular Properties

• Compound Name: (2S)-2-amino-N-[(2S)-1-[[(2S)-1-[[2-(3-hydroxypropylamino)-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]butanediamide
• PubChem CID: 89038414
• Molecular Formula: C17H32N6O6
• Molecular Weight: 416.48 g/mol
• Exact Mass: 416.24
• IUPAC Name: (2S)-2-amino-N-[(2S)-1-[[(2S)-1-[[2-(3-hydroxypropylamino)-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]butanediamide
• SMILES: CC(C)[C@H](NC(=O)[C@H](C)NC(=O)[C@@H](N)CC(N)=O)C(=O)NCC(=O)NCCCO
• InChI: InChI=1S/C17H32N6O6/c1-9(2)14(17(29)21-8-13(26)20-5-4-6-24)23-15(27)10(3)22-16(28)11(18)7-12(19)25/h9-11,14,24H,4-8,18H2,1-3H3,(H2,19,25)(H,20,26)(H,21,29)(H,22,28)(H,23,27)/t10-,11-,14-/m0/s1
• InChIKey: FCEBLENLTAKYLA-MJVIPROJSA-N
• XLogP: -3.55
• TPSA: 205.74 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	416.48
LogP ≤ 5	-3.55
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[(2S)-1-[[(2S)-1-[[2-(3-hydroxypropylamino)-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]butanediamide?

The IUPAC name of (2S)-2-amino-N-[(2S)-1-[[(2S)-1-[[2-(3-hydroxypropylamino)-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]butanediamide (CID 89038414) is (2S)-2-amino-N-[(2S)-1-[[(2S)-1-[[2-(3-hydroxypropylamino)-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]butanediamide.

What is the SMILES notation for (2S)-2-amino-N-[(2S)-1-[[(2S)-1-[[2-(3-hydroxypropylamino)-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]butanediamide?

The canonical SMILES for (2S)-2-amino-N-[(2S)-1-[[(2S)-1-[[2-(3-hydroxypropylamino)-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]butanediamide is CC(C)[C@H](NC(=O)[C@H](C)NC(=O)[C@@H](N)CC(N)=O)C(=O)NCC(=O)NCCCO.

What is the InChIKey of (2S)-2-amino-N-[(2S)-1-[[(2S)-1-[[2-(3-hydroxypropylamino)-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]butanediamide?

The InChIKey is FCEBLENLTAKYLA-MJVIPROJSA-N. The full InChI is InChI=1S/C17H32N6O6/c1-9(2)14(17(29)21-8-13(26)20-5-4-6-24)23-15(27)10(3)22-16(28)11(18)7-12(19)25/h9-11,14,24H,4-8,18H2,1-3H3,(H2,19,25)(H,20,26)(H,21,29)(H,22,28)(H,23,27)/t10-,11-,14-/m0/s1.

What are the key properties of (2S)-2-amino-N-[(2S)-1-[[(2S)-1-[[2-(3-hydroxypropylamino)-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]butanediamide?

(2S)-2-amino-N-[(2S)-1-[[(2S)-1-[[2-(3-hydroxypropylamino)-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]butanediamide has a molecular weight of 416.48 g/mol, XLogP of -3.55, 13 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-amino-N-[(2S)-1-[[(2S)-1-[[2-(3-hydroxypropylamino)-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]butanediamide is sourced from PubChem (CID 89038414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).