(E)-4-[[2-[[(3R)-3-(1H-indol-3-yl)-3-methyl-2-(methylamino)pentanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2-methylbut-2-enoic acid;propane

About (E)-4-[[2-[[(3R)-3-(1H-indol-3-yl)-3-methyl-2-(methylamino)pentanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2-methylbut-2-enoic acid;propane

(E)-4-[[2-[[(3R)-3-(1H-indol-3-yl)-3-methyl-2-(methylamino)pentanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2-methylbut-2-enoic acid;propane (PubChem CID 143023453) has the molecular formula C30H48N4O4 and a molecular weight of 528.74 g/mol. Its IUPAC name is (E)-4-[[2-[[(3R)-3-(1H-indol-3-yl)-3-methyl-2-(methylamino)pentanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2-methylbut-2-enoic acid;propane.

Molecular Properties

Compound Name	(E)-4-[[2-[[(3R)-3-(1H-indol-3-yl)-3-methyl-2-(methylamino)pentanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2-methylbut-2-enoic acid;propane
PubChem CID	143023453
Molecular Formula	C30H48N4O4
Molecular Weight	528.74 g/mol
Exact Mass	528.37
IUPAC Name	(E)-4-[[2-[[(3R)-3-(1H-indol-3-yl)-3-methyl-2-(methylamino)pentanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2-methylbut-2-enoic acid;propane
SMILES	CCC.CC[C@](C)(c1c[nH]c2ccccc12)C(NC)C(=O)NC(C(=O)N(C)C/C=C(\C)C(=O)O)C(C)(C)C
InChI	InChI=1S/C27H40N4O4.C3H8/c1-9-27(6,19-16-29-20-13-11-10-12-18(19)20)21(28-7)23(32)30-22(26(3,4)5)24(33)31(8)15-14-17(2)25(34)35;1-3-2/h10-14,16,21-22,28-29H,9,15H2,1-8H3,(H,30,32)(H,34,35);3H2,1-2H3/b17-14+;/t21?,22?,27-;/m1./s1
InChIKey	KRAXZDXABBDWNE-PNUDMLBFSA-N
XLogP	4.86
TPSA	114.53 Å²
H-Bond Donors	4
H-Bond Acceptors	4
Rotatable Bonds	10
Heavy Atoms	38
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	528.74
LogP ≤ 5	4.86
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of (E)-4-[[2-[[(3R)-3-(1H-indol-3-yl)-3-methyl-2-(methylamino)pentanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2-methylbut-2-enoic acid;propane?

The IUPAC name of (E)-4-[[2-[[(3R)-3-(1H-indol-3-yl)-3-methyl-2-(methylamino)pentanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2-methylbut-2-enoic acid;propane (CID 143023453) is (E)-4-[[2-[[(3R)-3-(1H-indol-3-yl)-3-methyl-2-(methylamino)pentanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2-methylbut-2-enoic acid;propane.

What is the SMILES notation for (E)-4-[[2-[[(3R)-3-(1H-indol-3-yl)-3-methyl-2-(methylamino)pentanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2-methylbut-2-enoic acid;propane?

The canonical SMILES for (E)-4-[[2-[[(3R)-3-(1H-indol-3-yl)-3-methyl-2-(methylamino)pentanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2-methylbut-2-enoic acid;propane is CCC.CC[C@](C)(c1c[nH]c2ccccc12)C(NC)C(=O)NC(C(=O)N(C)C/C=C(\C)C(=O)O)C(C)(C)C.

What is the InChIKey of (E)-4-[[2-[[(3R)-3-(1H-indol-3-yl)-3-methyl-2-(methylamino)pentanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2-methylbut-2-enoic acid;propane?

The InChIKey is KRAXZDXABBDWNE-PNUDMLBFSA-N. The full InChI is InChI=1S/C27H40N4O4.C3H8/c1-9-27(6,19-16-29-20-13-11-10-12-18(19)20)21(28-7)23(32)30-22(26(3,4)5)24(33)31(8)15-14-17(2)25(34)35;1-3-2/h10-14,16,21-22,28-29H,9,15H2,1-8H3,(H,30,32)(H,34,35);3H2,1-2H3/b17-14+;/t21?,22?,27-;/m1./s1.

What are the key properties of (E)-4-[[2-[[(3R)-3-(1H-indol-3-yl)-3-methyl-2-(methylamino)pentanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2-methylbut-2-enoic acid;propane?

(E)-4-[[2-[[(3R)-3-(1H-indol-3-yl)-3-methyl-2-(methylamino)pentanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2-methylbut-2-enoic acid;propane has a molecular weight of 528.74 g/mol, XLogP of 4.86, 10 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-4-[[2-[[(3R)-3-(1H-indol-3-yl)-3-methyl-2-(methylamino)pentanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2-methylbut-2-enoic acid;propane is sourced from PubChem (CID 143023453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).