(2S)-2-[[(2S,3R)-2-[[(2S)-2-[2-[2-amino-5-[4-[[2-[(2-amino-3-phenylpropanoyl)amino]-3-hydroxypropanoyl]amino]butylamino]-5-oxopentanoyl]hydrazinyl]-3-hydroxypropanoyl]amino]-3-hydroxybutanoyl]amino]-N-(1-amino-3-hydroxy-1-oxopropan-2-yl)butanediamide

C35H58N12O13 — CID 162771048

About (2S)-2-[[(2S,3R)-2-[[(2S)-2-[2-[2-amino-5-[4-[[2-[(2-amino-3-phenylpropanoyl)amino]-3-hydroxypropanoyl]amino]butylamino]-5-oxopentanoyl]hydrazinyl]-3-hydroxypropanoyl]amino]-3-hydroxybutanoyl]amino]-N-(1-amino-3-hydroxy-1-oxopropan-2-yl)butanediamide

(2S)-2-[[(2S,3R)-2-[[(2S)-2-[2-[2-amino-5-[4-[[2-[(2-amino-3-phenylpropanoyl)amino]-3-hydroxypropanoyl]amino]butylamino]-5-oxopentanoyl]hydrazinyl]-3-hydroxypropanoyl]amino]-3-hydroxybutanoyl]amino]-N-(1-amino-3-hydroxy-1-oxopropan-2-yl)butanediamide (PubChem CID 162771048) has the molecular formula C35H58N12O13 and a molecular weight of 854.92 g/mol. Its IUPAC name is (2S)-2-[[(2S,3R)-2-[[(2S)-2-[2-[2-amino-5-[4-[[2-[(2-amino-3-phenylpropanoyl)amino]-3-hydroxypropanoyl]amino]butylamino]-5-oxopentanoyl]hydrazinyl]-3-hydroxypropanoyl]amino]-3-hydroxybutanoyl]amino]-N-(1-amino-3-hydroxy-1-oxopropan-2-yl)butanediamide.

Molecular Properties

• Compound Name: (2S)-2-[[(2S,3R)-2-[[(2S)-2-[2-[2-amino-5-[4-[[2-[(2-amino-3-phenylpropanoyl)amino]-3-hydroxypropanoyl]amino]butylamino]-5-oxopentanoyl]hydrazinyl]-3-hydroxypropanoyl]amino]-3-hydroxybutanoyl]amino]-N-(1-amino-3-hydroxy-1-oxopropan-2-yl)butanediamide
• PubChem CID: 162771048
• Molecular Formula: C35H58N12O13
• Molecular Weight: 854.92 g/mol
• Exact Mass: 854.42
• IUPAC Name: (2S)-2-[[(2S,3R)-2-[[(2S)-2-[2-[2-amino-5-[4-[[2-[(2-amino-3-phenylpropanoyl)amino]-3-hydroxypropanoyl]amino]butylamino]-5-oxopentanoyl]hydrazinyl]-3-hydroxypropanoyl]amino]-3-hydroxybutanoyl]amino]-N-(1-amino-3-hydroxy-1-oxopropan-2-yl)butanediamide
• SMILES: C[C@@H](O)[C@H](NC(=O)[C@H](CO)NNC(=O)C(N)CCC(=O)NCCCCNC(=O)C(CO)NC(=O)C(N)Cc1ccccc1)C(=O)N[C@@H](CC(N)=O)C(=O)NC(CO)C(N)=O
• InChI: InChI=1S/C35H58N12O13/c1-18(51)28(35(60)42-22(14-26(38)52)33(58)43-23(15-48)29(39)54)45-34(59)25(17-50)46-47-31(56)20(36)9-10-27(53)40-11-5-6-12-41-32(57)24(16-49)44-30(55)21(37)13-19-7-3-2-4-8-19/h2-4,7-8,18,20-25,28,46,48-51H,5-6,9-17,36-37H2,1H3,(H2,38,52)(H2,39,54)(H,40,53)(H,41,57)(H,42,60)(H,43,58)(H,44,55)(H,45,59)(H,47,56)/t18-,20?,21?,22+,23?,24?,25+,28+/m1/s1
• InChIKey: HERMOFGVSBEVJI-AIEUBCORSA-N
• XLogP: -8.68
• TPSA: 434.87 Ų
• H-Bond Donors: 16
• H-Bond Acceptors: 16
• Rotatable Bonds: 29
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	854.92
LogP ≤ 5	-8.68
H-Bond Donors ≤ 5	16
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S,3R)-2-[[(2S)-2-[2-[2-amino-5-[4-[[2-[(2-amino-3-phenylpropanoyl)amino]-3-hydroxypropanoyl]amino]butylamino]-5-oxopentanoyl]hydrazinyl]-3-hydroxypropanoyl]amino]-3-hydroxybutanoyl]amino]-N-(1-amino-3-hydroxy-1-oxopropan-2-yl)butanediamide?

The IUPAC name of (2S)-2-[[(2S,3R)-2-[[(2S)-2-[2-[2-amino-5-[4-[[2-[(2-amino-3-phenylpropanoyl)amino]-3-hydroxypropanoyl]amino]butylamino]-5-oxopentanoyl]hydrazinyl]-3-hydroxypropanoyl]amino]-3-hydroxybutanoyl]amino]-N-(1-amino-3-hydroxy-1-oxopropan-2-yl)butanediamide (CID 162771048) is (2S)-2-[[(2S,3R)-2-[[(2S)-2-[2-[2-amino-5-[4-[[2-[(2-amino-3-phenylpropanoyl)amino]-3-hydroxypropanoyl]amino]butylamino]-5-oxopentanoyl]hydrazinyl]-3-hydroxypropanoyl]amino]-3-hydroxybutanoyl]amino]-N-(1-amino-3-hydroxy-1-oxopropan-2-yl)butanediamide.

What is the SMILES notation for (2S)-2-[[(2S,3R)-2-[[(2S)-2-[2-[2-amino-5-[4-[[2-[(2-amino-3-phenylpropanoyl)amino]-3-hydroxypropanoyl]amino]butylamino]-5-oxopentanoyl]hydrazinyl]-3-hydroxypropanoyl]amino]-3-hydroxybutanoyl]amino]-N-(1-amino-3-hydroxy-1-oxopropan-2-yl)butanediamide?

The canonical SMILES for (2S)-2-[[(2S,3R)-2-[[(2S)-2-[2-[2-amino-5-[4-[[2-[(2-amino-3-phenylpropanoyl)amino]-3-hydroxypropanoyl]amino]butylamino]-5-oxopentanoyl]hydrazinyl]-3-hydroxypropanoyl]amino]-3-hydroxybutanoyl]amino]-N-(1-amino-3-hydroxy-1-oxopropan-2-yl)butanediamide is C[C@@H](O)[C@H](NC(=O)[C@H](CO)NNC(=O)C(N)CCC(=O)NCCCCNC(=O)C(CO)NC(=O)C(N)Cc1ccccc1)C(=O)N[C@@H](CC(N)=O)C(=O)NC(CO)C(N)=O.

What is the InChIKey of (2S)-2-[[(2S,3R)-2-[[(2S)-2-[2-[2-amino-5-[4-[[2-[(2-amino-3-phenylpropanoyl)amino]-3-hydroxypropanoyl]amino]butylamino]-5-oxopentanoyl]hydrazinyl]-3-hydroxypropanoyl]amino]-3-hydroxybutanoyl]amino]-N-(1-amino-3-hydroxy-1-oxopropan-2-yl)butanediamide?

The InChIKey is HERMOFGVSBEVJI-AIEUBCORSA-N. The full InChI is InChI=1S/C35H58N12O13/c1-18(51)28(35(60)42-22(14-26(38)52)33(58)43-23(15-48)29(39)54)45-34(59)25(17-50)46-47-31(56)20(36)9-10-27(53)40-11-5-6-12-41-32(57)24(16-49)44-30(55)21(37)13-19-7-3-2-4-8-19/h2-4,7-8,18,20-25,28,46,48-51H,5-6,9-17,36-37H2,1H3,(H2,38,52)(H2,39,54)(H,40,53)(H,41,57)(H,42,60)(H,43,58)(H,44,55)(H,45,59)(H,47,56)/t18-,20?,21?,22+,23?,24?,25+,28+/m1/s1.

What are the key properties of (2S)-2-[[(2S,3R)-2-[[(2S)-2-[2-[2-amino-5-[4-[[2-[(2-amino-3-phenylpropanoyl)amino]-3-hydroxypropanoyl]amino]butylamino]-5-oxopentanoyl]hydrazinyl]-3-hydroxypropanoyl]amino]-3-hydroxybutanoyl]amino]-N-(1-amino-3-hydroxy-1-oxopropan-2-yl)butanediamide?

(2S)-2-[[(2S,3R)-2-[[(2S)-2-[2-[2-amino-5-[4-[[2-[(2-amino-3-phenylpropanoyl)amino]-3-hydroxypropanoyl]amino]butylamino]-5-oxopentanoyl]hydrazinyl]-3-hydroxypropanoyl]amino]-3-hydroxybutanoyl]amino]-N-(1-amino-3-hydroxy-1-oxopropan-2-yl)butanediamide has a molecular weight of 854.92 g/mol, XLogP of -8.68, 29 rotatable bonds, 16 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2S,3R)-2-[[(2S)-2-[2-[2-amino-5-[4-[[2-[(2-amino-3-phenylpropanoyl)amino]-3-hydroxypropanoyl]amino]butylamino]-5-oxopentanoyl]hydrazinyl]-3-hydroxypropanoyl]amino]-3-hydroxybutanoyl]amino]-N-(1-amino-3-hydroxy-1-oxopropan-2-yl)butanediamide is sourced from PubChem (CID 162771048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).