(3S)-4-[[(1S)-2-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl)-1-carboxyethyl]amino]-3-[[2-[ethyl(4-piperidin-4-ylbutanoyl)amino]acetyl]amino]-4-oxobutanoic acid

C30H50N4O7 — CID 10747212

IUPAC(3S)-4-[[(1S)-2-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl)-1-carboxyethyl]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](CC1CCCC2CCCCC21)C(=O)O)C(=O)CCCC1CCNCC1
InChIInChI=1S/C30H50N4O7/c1-2-34(27(36)12-5-7-20-13-15-31-16-14-20)19-26(35)32-24(18-28(37)38)29(39)33-25(30(40)41)17-22-10-6-9-21-8-3-4-11-23(21)22/h20-25,31H,2-19H2,1H3,(H,32,35)(H,33,39)(H,37,38)(H,40,41)/t21?,22?,23?,24-,25-/m0/s1
InChIKeyVWSBHFWKGOESTL-BOSQQAFTSA-N
MW578.75 g/mol
LogP2.53
Rot. Bonds15

About (3S)-4-[[(1S)-2-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl)-1-carboxyethyl]amino]-3-[[2-[ethyl(4-piperidin-4-ylbutanoyl)amino]acetyl]amino]-4-oxobutanoic acid

(3S)-4-[[(1S)-2-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl)-1-carboxyethyl]amino]-3-[[2-[ethyl(4-piperidin-4-ylbutanoyl)amino]acetyl]amino]-4-oxobutanoic acid (PubChem CID 10747212) has the molecular formula C30H50N4O7 and a molecular weight of 578.75 g/mol. Its IUPAC name is (3S)-4-[[(1S)-2-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl)-1-carboxyethyl]amino]-3-[[2-[ethyl(4-piperidin-4-ylbutanoyl)amino]acetyl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name(3S)-4-[[(1S)-2-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl)-1-carboxyethyl]amino]-3-[[2-[ethyl(4-piperidin-4-ylbutanoyl)amino]acetyl]amino]-4-oxobutanoic acid
PubChem CID10747212
Molecular FormulaC30H50N4O7
Molecular Weight578.75 g/mol
Exact Mass578.37
IUPAC Name(3S)-4-[[(1S)-2-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl)-1-carboxyethyl]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](CC1CCCC2CCCCC21)C(=O)O)C(=O)CCCC1CCNCC1
InChIInChI=1S/C30H50N4O7/c1-2-34(27(36)12-5-7-20-13-15-31-16-14-20)19-26(35)32-24(18-28(37)38)29(39)33-25(30(40)41)17-22-10-6-9-21-8-3-4-11-23(21)22/h20-25,31H,2-19H2,1H3,(H,32,35)(H,33,39)(H,37,38)(H,40,41)/t21?,22?,23?,24-,25-/m0/s1
InChIKeyVWSBHFWKGOESTL-BOSQQAFTSA-N
XLogP2.53
TPSA165.14 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500578.75
LogP ≤ 52.53
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Analyze (3S)-4-[[(1S)-2-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl)-1-carboxyethyl]amino]-3-[[2-[ethyl(4-piperidin-4-ylbutanoyl)amino]acetyl]amino]-4-oxobutanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S)-4-[[(1S)-2-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl)-1-carboxyethyl]amino]-3-[[2-[ethyl(4-piperidin-4-ylbutanoyl)amino]acetyl]amino]-4-oxobutanoic acid?
The IUPAC name of (3S)-4-[[(1S)-2-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl)-1-carboxyethyl]amino]-3-[[2-[ethyl(4-piperidin-4-ylbutanoyl)amino]acetyl]amino]-4-oxobutanoic acid (CID 10747212) is (3S)-4-[[(1S)-2-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl)-1-carboxyethyl]amino]-3-[[2-[ethyl(4-piperidin-4-ylbutanoyl)amino]acetyl]amino]-4-oxobutanoic acid.
What is the SMILES notation for (3S)-4-[[(1S)-2-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl)-1-carboxyethyl]amino]-3-[[2-[ethyl(4-piperidin-4-ylbutanoyl)amino]acetyl]amino]-4-oxobutanoic acid?
The canonical SMILES for (3S)-4-[[(1S)-2-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl)-1-carboxyethyl]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](CC1CCCC2CCCCC21)C(=O)O)C(=O)CCCC1CCNCC1.
What is the InChIKey of (3S)-4-[[(1S)-2-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl)-1-carboxyethyl]amino]-3-[[2-[ethyl(4-piperidin-4-ylbutanoyl)amino]acetyl]amino]-4-oxobutanoic acid?
The InChIKey is VWSBHFWKGOESTL-BOSQQAFTSA-N. The full InChI is InChI=1S/C30H50N4O7/c1-2-34(27(36)12-5-7-20-13-15-31-16-14-20)19-26(35)32-24(18-28(37)38)29(39)33-25(30(40)41)17-22-10-6-9-21-8-3-4-11-23(21)22/h20-25,31H,2-19H2,1H3,(H,32,35)(H,33,39)(H,37,38)(H,40,41)/t21?,22?,23?,24-,25-/m0/s1.
What are the key properties of (3S)-4-[[(1S)-2-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl)-1-carboxyethyl]amino]-3-[[2-[ethyl(4-piperidin-4-ylbutanoyl)amino]acetyl]amino]-4-oxobutanoic acid?
(3S)-4-[[(1S)-2-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl)-1-carboxyethyl]amino]-3-[[2-[ethyl(4-piperidin-4-ylbutanoyl)amino]acetyl]amino]-4-oxobutanoic acid has a molecular weight of 578.75 g/mol, XLogP of 2.53, 15 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-[[(1S)-2-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl)-1-carboxyethyl]amino]-3-[[2-[ethyl(4-piperidin-4-ylbutanoyl)amino]acetyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 10747212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).