(3S)-4-[[(1S)-1-carboxy-2-naphthalen-2-ylethyl]amino]-3-[[2-[ethyl(4-piperidin-4-ylbutanoyl)amino]acetyl]amino]-4-oxobutanoic acid

C30H40N4O7 — CID 11802695

IUPAC(3S)-4-[[(1S)-1-carboxy-2-naphthalen-2-ylethyl]amino]-3-[[2-[ethyl(4-piperidin-4-ylbutanoyl)amino]acetyl]amino]-4-oxobutanoic acid
SMILESCCN(CC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccc2ccccc2c1)C(=O)O)C(=O)CCCC1CCNCC1
InChIInChI=1S/C30H40N4O7/c1-2-34(27(36)9-5-6-20-12-14-31-15-13-20)19-26(35)32-24(18-28(37)38)29(39)33-25(30(40)41)17-21-10-11-22-7-3-4-8-23(22)16-21/h3-4,7-8,10-11,16,20,24-25,31H,2,5-6,9,12-15,17-19H2,1H3,(H,32,35)(H,33,39)(H,37,38)(H,40,41)/t24-,25-/m0/s1
InChIKeyGUZGCCVUYAYVHG-DQEYMECFSA-N
MW568.67 g/mol
LogP1.93
Rot. Bonds15

About (3S)-4-[[(1S)-1-carboxy-2-naphthalen-2-ylethyl]amino]-3-[[2-[ethyl(4-piperidin-4-ylbutanoyl)amino]acetyl]amino]-4-oxobutanoic acid

(3S)-4-[[(1S)-1-carboxy-2-naphthalen-2-ylethyl]amino]-3-[[2-[ethyl(4-piperidin-4-ylbutanoyl)amino]acetyl]amino]-4-oxobutanoic acid (PubChem CID 11802695) has the molecular formula C30H40N4O7 and a molecular weight of 568.67 g/mol. Its IUPAC name is (3S)-4-[[(1S)-1-carboxy-2-naphthalen-2-ylethyl]amino]-3-[[2-[ethyl(4-piperidin-4-ylbutanoyl)amino]acetyl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name(3S)-4-[[(1S)-1-carboxy-2-naphthalen-2-ylethyl]amino]-3-[[2-[ethyl(4-piperidin-4-ylbutanoyl)amino]acetyl]amino]-4-oxobutanoic acid
PubChem CID11802695
Molecular FormulaC30H40N4O7
Molecular Weight568.67 g/mol
Exact Mass568.29
IUPAC Name(3S)-4-[[(1S)-1-carboxy-2-naphthalen-2-ylethyl]amino]-3-[[2-[ethyl(4-piperidin-4-ylbutanoyl)amino]acetyl]amino]-4-oxobutanoic acid
SMILESCCN(CC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccc2ccccc2c1)C(=O)O)C(=O)CCCC1CCNCC1
InChIInChI=1S/C30H40N4O7/c1-2-34(27(36)9-5-6-20-12-14-31-15-13-20)19-26(35)32-24(18-28(37)38)29(39)33-25(30(40)41)17-21-10-11-22-7-3-4-8-23(22)16-21/h3-4,7-8,10-11,16,20,24-25,31H,2,5-6,9,12-15,17-19H2,1H3,(H,32,35)(H,33,39)(H,37,38)(H,40,41)/t24-,25-/m0/s1
InChIKeyGUZGCCVUYAYVHG-DQEYMECFSA-N
XLogP1.93
TPSA165.14 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500568.67
LogP ≤ 51.93
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Analyze (3S)-4-[[(1S)-1-carboxy-2-naphthalen-2-ylethyl]amino]-3-[[2-[ethyl(4-piperidin-4-ylbutanoyl)amino]acetyl]amino]-4-oxobutanoic acid with MolForge

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Launch Full Analysis

Related Compounds

Nal-Glu
CID 44412112
Vipivotide tetraxetan
CID 122706786
(3~{S},7~{S},8~{S})-8-(naphthalen-2-ylmethyl)-7-oxidanyl-3-propan-2-yl-1,4,9-triazacyclohenicosane-2,5,10-trione
CID 145864193
Ac-Gln-Cha-Asp-Leu-Phe-OH
CID 53363420
Ac-Gln-Cha-N(Me)Asp-Leu-Phe-OH
CID 162368839
(R)-1-[4-(6-Naphthalen-1-yl-hexanoyl)-piperazine-1-carbonyl]-4-oxo-3-piperidin-4-ylmethyl-azetidine-2-carboxylic acid
CID 44311513
(R)-1-[4-(7-Naphthalen-1-yl-heptanoyl)-piperazine-1-carbonyl]-4-oxo-3-piperidin-4-ylmethyl-azetidine-2-carboxylic acid
CID 44311577
(R)-1-[4-(6-Naphthalen-2-yl-hexanoyl)-piperazine-1-carbonyl]-4-oxo-3-piperidin-4-ylmethyl-azetidine-2-carboxylic acid
CID 44311578
(4S)-4-[[(2S)-2-cyclohexyl-2-[(4-hydroxy-4-oxo-butanoyl)amino]acetyl]amino]-5-[[(1S)-2-[[(1R)-2-hydroxy-2-oxo-1-(sulfanylmethyl)ethyl]amino]-1-(2-naphthylmethyl)-2-oxo-ethyl]amino]-5-oxo-pentanoic acid
CID 497549
(4S)-4-[[(2S)-2-acetamido-2-cyclohexyl-acetyl]amino]-5-[[(1S)-2-[[(1R)-2-hydroxy-2-oxo-1-(sulfanylmethyl)ethyl]amino]-1-(2-naphthylmethyl)-2-oxo-ethyl]amino]-5-oxo-pentanoic acid
CID 497559
(4-{(10R,11E,14S,18S)-18-(2-amino-2-oxoethyl)-14-[(naphthalen-1-yl)methyl]-8,17,20-trioxo-7,16,19-triazaspiro[5.14]icos-11-en-10-yl}phenyl)acetic acid
CID 156599548
(3S)-3-[[(2S)-2-[[(2S)-5-amino-2-[(2-naphthalen-1-ylacetyl)amino]-5-oxopentanoyl]amino]-3-cyclohexylpropanoyl]amino]-4-[[(2S)-1-[[(1S)-1-carboxy-2-phenylethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid
CID 166635200

Frequently Asked Questions

What is the IUPAC name of (3S)-4-[[(1S)-1-carboxy-2-naphthalen-2-ylethyl]amino]-3-[[2-[ethyl(4-piperidin-4-ylbutanoyl)amino]acetyl]amino]-4-oxobutanoic acid?
The IUPAC name of (3S)-4-[[(1S)-1-carboxy-2-naphthalen-2-ylethyl]amino]-3-[[2-[ethyl(4-piperidin-4-ylbutanoyl)amino]acetyl]amino]-4-oxobutanoic acid (CID 11802695) is (3S)-4-[[(1S)-1-carboxy-2-naphthalen-2-ylethyl]amino]-3-[[2-[ethyl(4-piperidin-4-ylbutanoyl)amino]acetyl]amino]-4-oxobutanoic acid.
What is the SMILES notation for (3S)-4-[[(1S)-1-carboxy-2-naphthalen-2-ylethyl]amino]-3-[[2-[ethyl(4-piperidin-4-ylbutanoyl)amino]acetyl]amino]-4-oxobutanoic acid?
The canonical SMILES for (3S)-4-[[(1S)-1-carboxy-2-naphthalen-2-ylethyl]amino]-3-[[2-[ethyl(4-piperidin-4-ylbutanoyl)amino]acetyl]amino]-4-oxobutanoic acid is CCN(CC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccc2ccccc2c1)C(=O)O)C(=O)CCCC1CCNCC1.
What is the InChIKey of (3S)-4-[[(1S)-1-carboxy-2-naphthalen-2-ylethyl]amino]-3-[[2-[ethyl(4-piperidin-4-ylbutanoyl)amino]acetyl]amino]-4-oxobutanoic acid?
The InChIKey is GUZGCCVUYAYVHG-DQEYMECFSA-N. The full InChI is InChI=1S/C30H40N4O7/c1-2-34(27(36)9-5-6-20-12-14-31-15-13-20)19-26(35)32-24(18-28(37)38)29(39)33-25(30(40)41)17-21-10-11-22-7-3-4-8-23(22)16-21/h3-4,7-8,10-11,16,20,24-25,31H,2,5-6,9,12-15,17-19H2,1H3,(H,32,35)(H,33,39)(H,37,38)(H,40,41)/t24-,25-/m0/s1.
What are the key properties of (3S)-4-[[(1S)-1-carboxy-2-naphthalen-2-ylethyl]amino]-3-[[2-[ethyl(4-piperidin-4-ylbutanoyl)amino]acetyl]amino]-4-oxobutanoic acid?
(3S)-4-[[(1S)-1-carboxy-2-naphthalen-2-ylethyl]amino]-3-[[2-[ethyl(4-piperidin-4-ylbutanoyl)amino]acetyl]amino]-4-oxobutanoic acid has a molecular weight of 568.67 g/mol, XLogP of 1.93, 15 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-[[(1S)-1-carboxy-2-naphthalen-2-ylethyl]amino]-3-[[2-[ethyl(4-piperidin-4-ylbutanoyl)amino]acetyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 11802695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).