(2S)-N-[(2R)-1-[[(2R)-1-[[(2R)-1-[2-(1H-indol-3-yl)ethylamino]-3-methyl-1-oxobutan-2-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-3-methyl-2-(methylamino)butanamide

C32H52N6O4 — CID 139588762

IUPAC(2S)-N-[(2R)-1-[[(2R)-1-[[(2R)-1-[2-(1H-indol-3-yl)ethylamino]-3-methyl-1-oxobutan-2-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-3-methyl-2-(methylamino)butanamide
SMILESCN[C@H](C(=O)N[C@@H](C(=O)N[C@@H](C(=O)N(C)[C@@H](C(=O)NCCc1c[nH]c2ccccc12)C(C)C)C(C)C)C(C)C)C(C)C
InChIInChI=1S/C32H52N6O4/c1-18(2)25(33-9)29(39)36-26(19(3)4)30(40)37-27(20(5)6)32(42)38(10)28(21(7)8)31(41)34-16-15-22-17-35-24-14-12-11-13-23(22)24/h11-14,17-21,25-28,33,35H,15-16H2,1-10H3,(H,34,41)(H,36,39)(H,37,40)/t25-,26+,27+,28+/m0/s1
InChIKeyOXEAFOWWKLMFDM-KUXCXQDQSA-N
MW584.81 g/mol
LogP2.84
Rot. Bonds15

About (2S)-N-[(2R)-1-[[(2R)-1-[[(2R)-1-[2-(1H-indol-3-yl)ethylamino]-3-methyl-1-oxobutan-2-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-3-methyl-2-(methylamino)butanamide

(2S)-N-[(2R)-1-[[(2R)-1-[[(2R)-1-[2-(1H-indol-3-yl)ethylamino]-3-methyl-1-oxobutan-2-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-3-methyl-2-(methylamino)butanamide (PubChem CID 139588762) has the molecular formula C32H52N6O4 and a molecular weight of 584.81 g/mol. Its IUPAC name is (2S)-N-[(2R)-1-[[(2R)-1-[[(2R)-1-[2-(1H-indol-3-yl)ethylamino]-3-methyl-1-oxobutan-2-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-3-methyl-2-(methylamino)butanamide.

Molecular Properties

Compound Name(2S)-N-[(2R)-1-[[(2R)-1-[[(2R)-1-[2-(1H-indol-3-yl)ethylamino]-3-methyl-1-oxobutan-2-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-3-methyl-2-(methylamino)butanamide
PubChem CID139588762
Molecular FormulaC32H52N6O4
Molecular Weight584.81 g/mol
Exact Mass584.41
IUPAC Name(2S)-N-[(2R)-1-[[(2R)-1-[[(2R)-1-[2-(1H-indol-3-yl)ethylamino]-3-methyl-1-oxobutan-2-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-3-methyl-2-(methylamino)butanamide
SMILESCN[C@H](C(=O)N[C@@H](C(=O)N[C@@H](C(=O)N(C)[C@@H](C(=O)NCCc1c[nH]c2ccccc12)C(C)C)C(C)C)C(C)C)C(C)C
InChIInChI=1S/C32H52N6O4/c1-18(2)25(33-9)29(39)36-26(19(3)4)30(40)37-27(20(5)6)32(42)38(10)28(21(7)8)31(41)34-16-15-22-17-35-24-14-12-11-13-23(22)24/h11-14,17-21,25-28,33,35H,15-16H2,1-10H3,(H,34,41)(H,36,39)(H,37,40)/t25-,26+,27+,28+/m0/s1
InChIKeyOXEAFOWWKLMFDM-KUXCXQDQSA-N
XLogP2.84
TPSA135.43 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500584.81
LogP ≤ 52.84
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Analyze (2S)-N-[(2R)-1-[[(2R)-1-[[(2R)-1-[2-(1H-indol-3-yl)ethylamino]-3-methyl-1-oxobutan-2-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-3-methyl-2-(methylamino)butanamide with MolForge

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Related Compounds

(2R)-N-[(2R)-1-[[(2R)-1-[[(2R)-1-[[(2R)-1-[[(2R)-1-[2-(1H-indol-3-yl)ethylamino]-3-methyl-1-oxobutan-2-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-N,4-dimethyl-2-(methylamino)pentanamide
CID 73332382
(2S)-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[2-(5-chloro-1H-indol-3-yl)ethylamino]-3-methyl-1-oxobutan-2-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-3-methyl-2-(methylamino)butanamide
CID 122201454
(2S)-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[2-(5-chloro-1H-indol-3-yl)ethylamino]-3-methyl-1-oxobutan-2-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-3-methyl-2-(methylamino)butanamide
CID 122201630
(2S)-N,3-dimethyl-2-(methylamino)-N-[(2S)-3-methyl-1-[methyl-[(2S)-3-methyl-1-oxo-1-(2-phenylethylamino)butan-2-yl]amino]-1-oxobutan-2-yl]butanamide
CID 122201609
(2S)-2-amino-N-[2-(1H-indol-3-yl)ethyl]propanamide;hydrochloride
CID 119263369
4-[2-(1H-indol-3-yl)ethylamino]-2,3-dimethyl-4-oxobutanoic acid
CID 103496413
N-[2-(1H-indol-3-yl)ethyl]-N'-propan-2-yloxamide
CID 2026350
4-ethoxy-N-[(2S)-1-[2-(1H-indol-3-yl)ethylamino]-3-methyl-1-oxobutan-2-yl]benzamide
CID 35769791
3-bromo-2-(bromomethyl)-N-[2-(1H-indol-3-yl)ethyl]propanamide
CID 100943042
N-[2-(1H-indol-3-yl)ethyl]-4-methyl-2-pyrrol-1-ylpentanamide
CID 163091654
(2S)-N,4-dimethyl-2-[methyl-[(2S)-3-methyl-2-(methylamino)butanoyl]amino]-N-[(2S)-3-methyl-1-[methyl-[(2S)-3-methyl-1-oxo-1-(2-phenylethylamino)butan-2-yl]amino]-1-oxobutan-2-yl]pentanamide
CID 122201493
(2R)-N-[2-(1H-indol-3-yl)ethyl]-3-methyl-2-[4-(trifluoromethyl)anilino]butanamide
CID 11628784

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2R)-1-[[(2R)-1-[[(2R)-1-[2-(1H-indol-3-yl)ethylamino]-3-methyl-1-oxobutan-2-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-3-methyl-2-(methylamino)butanamide?
The IUPAC name of (2S)-N-[(2R)-1-[[(2R)-1-[[(2R)-1-[2-(1H-indol-3-yl)ethylamino]-3-methyl-1-oxobutan-2-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-3-methyl-2-(methylamino)butanamide (CID 139588762) is (2S)-N-[(2R)-1-[[(2R)-1-[[(2R)-1-[2-(1H-indol-3-yl)ethylamino]-3-methyl-1-oxobutan-2-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-3-methyl-2-(methylamino)butanamide.
What is the SMILES notation for (2S)-N-[(2R)-1-[[(2R)-1-[[(2R)-1-[2-(1H-indol-3-yl)ethylamino]-3-methyl-1-oxobutan-2-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-3-methyl-2-(methylamino)butanamide?
The canonical SMILES for (2S)-N-[(2R)-1-[[(2R)-1-[[(2R)-1-[2-(1H-indol-3-yl)ethylamino]-3-methyl-1-oxobutan-2-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-3-methyl-2-(methylamino)butanamide is CN[C@H](C(=O)N[C@@H](C(=O)N[C@@H](C(=O)N(C)[C@@H](C(=O)NCCc1c[nH]c2ccccc12)C(C)C)C(C)C)C(C)C)C(C)C.
What is the InChIKey of (2S)-N-[(2R)-1-[[(2R)-1-[[(2R)-1-[2-(1H-indol-3-yl)ethylamino]-3-methyl-1-oxobutan-2-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-3-methyl-2-(methylamino)butanamide?
The InChIKey is OXEAFOWWKLMFDM-KUXCXQDQSA-N. The full InChI is InChI=1S/C32H52N6O4/c1-18(2)25(33-9)29(39)36-26(19(3)4)30(40)37-27(20(5)6)32(42)38(10)28(21(7)8)31(41)34-16-15-22-17-35-24-14-12-11-13-23(22)24/h11-14,17-21,25-28,33,35H,15-16H2,1-10H3,(H,34,41)(H,36,39)(H,37,40)/t25-,26+,27+,28+/m0/s1.
What are the key properties of (2S)-N-[(2R)-1-[[(2R)-1-[[(2R)-1-[2-(1H-indol-3-yl)ethylamino]-3-methyl-1-oxobutan-2-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-3-methyl-2-(methylamino)butanamide?
(2S)-N-[(2R)-1-[[(2R)-1-[[(2R)-1-[2-(1H-indol-3-yl)ethylamino]-3-methyl-1-oxobutan-2-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-3-methyl-2-(methylamino)butanamide has a molecular weight of 584.81 g/mol, XLogP of 2.84, 15 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(2R)-1-[[(2R)-1-[[(2R)-1-[2-(1H-indol-3-yl)ethylamino]-3-methyl-1-oxobutan-2-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-3-methyl-2-(methylamino)butanamide is sourced from PubChem (CID 139588762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).