(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

C33H53ClN6O4 — CID 122201630

IUPAC(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
SMILESCN[C@H](C(=O)N[C@H](C(=O)N(C)[C@H](C(=O)N(C)[C@H](C(=O)NCCc1c[nH]c2ccc(Cl)cc12)C(C)C)C(C)C)C(C)C)C(C)C
InChIInChI=1S/C33H53ClN6O4/c1-18(2)26(35-9)30(41)38-27(19(3)4)32(43)40(11)29(21(7)8)33(44)39(10)28(20(5)6)31(42)36-15-14-22-17-37-25-13-12-23(34)16-24(22)25/h12-13,16-21,26-29,35,37H,14-15H2,1-11H3,(H,36,42)(H,38,41)/t26-,27-,28-,29-/m0/s1
InChIKeyVDUMELGJJWCRPJ-DZUOILHNSA-N
MW633.28 g/mol
LogP3.83
Rot. Bonds15

About (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

(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 (PubChem CID 122201630) has the molecular formula C33H53ClN6O4 and a molecular weight of 633.28 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID122201630
Molecular FormulaC33H53ClN6O4
Molecular Weight633.28 g/mol
Exact Mass632.38
IUPAC Name(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
SMILESCN[C@H](C(=O)N[C@H](C(=O)N(C)[C@H](C(=O)N(C)[C@H](C(=O)NCCc1c[nH]c2ccc(Cl)cc12)C(C)C)C(C)C)C(C)C)C(C)C
InChIInChI=1S/C33H53ClN6O4/c1-18(2)26(35-9)30(41)38-27(19(3)4)32(43)40(11)29(21(7)8)33(44)39(10)28(20(5)6)31(42)36-15-14-22-17-37-25-13-12-23(34)16-24(22)25/h12-13,16-21,26-29,35,37H,14-15H2,1-11H3,(H,36,42)(H,38,41)/t26-,27-,28-,29-/m0/s1
InChIKeyVDUMELGJJWCRPJ-DZUOILHNSA-N
XLogP3.83
TPSA126.64 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500633.28
LogP ≤ 53.83
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze (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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(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-[(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
(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
1-[2-(5-chloro-1H-indol-3-yl)ethyl]-3-propan-2-ylurea
CID 113083690
(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
N-[2-(5-chloro-1H-indol-3-yl)ethyl]-2-ethylhexanamide
CID 17271856
(2S)-2-amino-N-[2-(5-chloro-1H-indol-3-yl)ethyl]-4-methylsulfanylbutanamide
CID 119280242
5-chloro-2-methoxy-N-[2-(5-methyl-1H-indol-3-yl)ethyl]benzamide
CID 2988910
1-[2-(5-chloro-1H-indol-3-yl)ethyl]-3-(3-hydroxypropyl)urea
CID 111508552
N-[2-(5-chloro-1H-indol-3-yl)ethyl]-3-methoxypropanamide
CID 124607872
N-[2-(5-chloro-1H-indol-3-yl)ethyl]-3,4-dimethylbenzamide
CID 17271786
methyl N-[2-[2-(5-chloro-1H-indol-3-yl)ethylamino]-2-oxoethyl]carbamate
CID 71994383

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CN[C@H](C(=O)N[C@H](C(=O)N(C)[C@H](C(=O)N(C)[C@H](C(=O)NCCc1c[nH]c2ccc(Cl)cc12)C(C)C)C(C)C)C(C)C)C(C)C.
What is the InChIKey of (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?
The InChIKey is VDUMELGJJWCRPJ-DZUOILHNSA-N. The full InChI is InChI=1S/C33H53ClN6O4/c1-18(2)26(35-9)30(41)38-27(19(3)4)32(43)40(11)29(21(7)8)33(44)39(10)28(20(5)6)31(42)36-15-14-22-17-37-25-13-12-23(34)16-24(22)25/h12-13,16-21,26-29,35,37H,14-15H2,1-11H3,(H,36,42)(H,38,41)/t26-,27-,28-,29-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 633.28 g/mol, XLogP of 3.83, 15 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 122201630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).