5-[[(2S)-1-[[(2S,3R)-1-[[(2S)-4-amino-1-[(1-hydroxy-3-oxopropan-2-yl)amino]-1,4-dioxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-4-[[(2S)-3-hydroxy-2-[[2-[2-[3-(methylamino)-4-oxopentyl]hydrazinyl]-3-phenylpropanoyl]amino]propanoyl]amino]-5-oxopentanoic acid;ethane — IUPAC name, SMILES, InChIKey & properties

Name: 5-[[(2S)-1-[[(2S,3R)-1-[[(2S)-4-amino-1-[(1-hydroxy-3-oxopropan-2-yl)amino]-1,4-dioxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-4-[[(2S)-3-hydroxy-2-[[2-[2-[3-(methylamino)-4-oxopentyl]hydrazinyl]-3-phenylpropanoyl]amino]propanoyl]amino]-5-oxopentanoic acid;ethane — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

About 5-[[(2S)-1-[[(2S,3R)-1-[[(2S)-4-amino-1-[(1-hydroxy-3-oxopropan-2-yl)amino]-1,4-dioxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-4-[[(2S)-3-hydroxy-2-[[2-[2-[3-(methylamino)-4-oxopentyl]hydrazinyl]-3-phenylpropanoyl]amino]propanoyl]amino]-5-oxopentanoic acid;ethane

5-[[(2S)-1-[[(2S,3R)-1-[[(2S)-4-amino-1-[(1-hydroxy-3-oxopropan-2-yl)amino]-1,4-dioxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-4-[[(2S)-3-hydroxy-2-[[2-[2-[3-(methylamino)-4-oxopentyl]hydrazinyl]-3-phenylpropanoyl]amino]propanoyl]amino]-5-oxopentanoic acid;ethane (PubChem CID 161177301) has the molecular formula C39H64N10O15 and a molecular weight of 913.00 g/mol. Its IUPAC name is 5-[[(2S)-1-[[(2S,3R)-1-[[(2S)-4-amino-1-[(1-hydroxy-3-oxopropan-2-yl)amino]-1,4-dioxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-4-[[(2S)-3-hydroxy-2-[[2-[2-[3-(methylamino)-4-oxopentyl]hydrazinyl]-3-phenylpropanoyl]amino]propanoyl]amino]-5-oxopentanoic acid;ethane.

Molecular Properties

Compound Name	5-[[(2S)-1-[[(2S,3R)-1-[[(2S)-4-amino-1-[(1-hydroxy-3-oxopropan-2-yl)amino]-1,4-dioxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-4-[[(2S)-3-hydroxy-2-[[2-[2-[3-(methylamino)-4-oxopentyl]hydrazinyl]-3-phenylpropanoyl]amino]propanoyl]amino]-5-oxopentanoic acid;ethane
PubChem CID	161177301
Molecular Formula	C39H64N10O15
Molecular Weight	913.00 g/mol
Exact Mass	912.46
IUPAC Name	5-[[(2S)-1-[[(2S,3R)-1-[[(2S)-4-amino-1-[(1-hydroxy-3-oxopropan-2-yl)amino]-1,4-dioxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-4-[[(2S)-3-hydroxy-2-[[2-[2-[3-(methylamino)-4-oxopentyl]hydrazinyl]-3-phenylpropanoyl]amino]propanoyl]amino]-5-oxopentanoic acid;ethane
SMILES	CC.CNC(CCNNC(Cc1ccccc1)C(=O)N[C@@H](CO)C(=O)NC(CCC(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)N[C@@H](CC(N)=O)C(=O)NC(C=O)CO)[C@@H](C)O)C(C)=O
InChI	InChI=1S/C37H58N10O15.C2H6/c1-19(52)23(39-3)11-12-40-47-26(13-21-7-5-4-6-8-21)34(59)45-27(17-50)35(60)42-24(9-10-30(55)56)32(57)44-28(18-51)36(61)46-31(20(2)53)37(62)43-25(14-29(38)54)33(58)41-22(15-48)16-49;1-2/h4-8,15,20,22-28,31,39-40,47,49-51,53H,9-14,16-18H2,1-3H3,(H2,38,54)(H,41,58)(H,42,60)(H,43,62)(H,44,57)(H,45,59)(H,46,61)(H,55,56);1-2H3/t20-,22?,23?,24?,25+,26?,27+,28+,31+;/m1./s1
InChIKey	URZFLFOWUWOSED-JCHRPJGWSA-N
XLogP	-6.51
TPSA	406.14 Å²
H-Bond Donors	15
H-Bond Acceptors	17
Rotatable Bonds	31
Heavy Atoms	64
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	913.00
LogP ≤ 5	-6.51
H-Bond Donors ≤ 5	15
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Analyze 5-[[(2S)-1-[[(2S,3R)-1-[[(2S)-4-amino-1-[(1-hydroxy-3-oxopropan-2-yl)amino]-1,4-dioxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-4-[[(2S)-3-hydroxy-2-[[2-[2-[3-(methylamino)-4-oxopentyl]hydrazinyl]-3-phenylpropanoyl]amino]propanoyl]amino]-5-oxopentanoic acid;ethane with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[[(2S)-1-[[(2S,3R)-1-[[(2S)-4-amino-1-[(1-hydroxy-3-oxopropan-2-yl)amino]-1,4-dioxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-4-[[(2S)-3-hydroxy-2-[[2-[2-[3-(methylamino)-4-oxopentyl]hydrazinyl]-3-phenylpropanoyl]amino]propanoyl]amino]-5-oxopentanoic acid;ethane?

The IUPAC name of 5-[[(2S)-1-[[(2S,3R)-1-[[(2S)-4-amino-1-[(1-hydroxy-3-oxopropan-2-yl)amino]-1,4-dioxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-4-[[(2S)-3-hydroxy-2-[[2-[2-[3-(methylamino)-4-oxopentyl]hydrazinyl]-3-phenylpropanoyl]amino]propanoyl]amino]-5-oxopentanoic acid;ethane (CID 161177301) is 5-[[(2S)-1-[[(2S,3R)-1-[[(2S)-4-amino-1-[(1-hydroxy-3-oxopropan-2-yl)amino]-1,4-dioxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-4-[[(2S)-3-hydroxy-2-[[2-[2-[3-(methylamino)-4-oxopentyl]hydrazinyl]-3-phenylpropanoyl]amino]propanoyl]amino]-5-oxopentanoic acid;ethane.

What is the SMILES notation for 5-[[(2S)-1-[[(2S,3R)-1-[[(2S)-4-amino-1-[(1-hydroxy-3-oxopropan-2-yl)amino]-1,4-dioxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-4-[[(2S)-3-hydroxy-2-[[2-[2-[3-(methylamino)-4-oxopentyl]hydrazinyl]-3-phenylpropanoyl]amino]propanoyl]amino]-5-oxopentanoic acid;ethane?

The canonical SMILES for 5-[[(2S)-1-[[(2S,3R)-1-[[(2S)-4-amino-1-[(1-hydroxy-3-oxopropan-2-yl)amino]-1,4-dioxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-4-[[(2S)-3-hydroxy-2-[[2-[2-[3-(methylamino)-4-oxopentyl]hydrazinyl]-3-phenylpropanoyl]amino]propanoyl]amino]-5-oxopentanoic acid;ethane is CC.CNC(CCNNC(Cc1ccccc1)C(=O)N[C@@H](CO)C(=O)NC(CCC(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)N[C@@H](CC(N)=O)C(=O)NC(C=O)CO)[C@@H](C)O)C(C)=O.

What is the InChIKey of 5-[[(2S)-1-[[(2S,3R)-1-[[(2S)-4-amino-1-[(1-hydroxy-3-oxopropan-2-yl)amino]-1,4-dioxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-4-[[(2S)-3-hydroxy-2-[[2-[2-[3-(methylamino)-4-oxopentyl]hydrazinyl]-3-phenylpropanoyl]amino]propanoyl]amino]-5-oxopentanoic acid;ethane?

The InChIKey is URZFLFOWUWOSED-JCHRPJGWSA-N. The full InChI is InChI=1S/C37H58N10O15.C2H6/c1-19(52)23(39-3)11-12-40-47-26(13-21-7-5-4-6-8-21)34(59)45-27(17-50)35(60)42-24(9-10-30(55)56)32(57)44-28(18-51)36(61)46-31(20(2)53)37(62)43-25(14-29(38)54)33(58)41-22(15-48)16-49;1-2/h4-8,15,20,22-28,31,39-40,47,49-51,53H,9-14,16-18H2,1-3H3,(H2,38,54)(H,41,58)(H,42,60)(H,43,62)(H,44,57)(H,45,59)(H,46,61)(H,55,56);1-2H3/t20-,22?,23?,24?,25+,26?,27+,28+,31+;/m1./s1.

What are the key properties of 5-[[(2S)-1-[[(2S,3R)-1-[[(2S)-4-amino-1-[(1-hydroxy-3-oxopropan-2-yl)amino]-1,4-dioxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-4-[[(2S)-3-hydroxy-2-[[2-[2-[3-(methylamino)-4-oxopentyl]hydrazinyl]-3-phenylpropanoyl]amino]propanoyl]amino]-5-oxopentanoic acid;ethane?

Where does this data come from?

All data for 5-[[(2S)-1-[[(2S,3R)-1-[[(2S)-4-amino-1-[(1-hydroxy-3-oxopropan-2-yl)amino]-1,4-dioxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-4-[[(2S)-3-hydroxy-2-[[2-[2-[3-(methylamino)-4-oxopentyl]hydrazinyl]-3-phenylpropanoyl]amino]propanoyl]amino]-5-oxopentanoic acid;ethane is sourced from PubChem (CID 161177301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).