(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

C46H78N8O6 — CID 73332382

IUPAC(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
SMILESCN[C@H](CC(C)C)C(=O)N(C)[C@@H](C(=O)N[C@@H](C(=O)N(C)[C@@H](C(=O)N(C)[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)C(C)C
InChIInChI=1S/C46H78N8O6/c1-26(2)24-35(47-13)43(57)51(14)38(29(7)8)42(56)50-36(27(3)4)44(58)53(16)39(30(9)10)46(60)54(17)40(31(11)12)45(59)52(15)37(28(5)6)41(55)48-23-22-32-25-49-34-21-19-18-20-33(32)34/h18-21,25-31,35-40,47,49H,22-24H2,1-17H3,(H,48,55)(H,50,56)/t35-,36-,37-,38-,39-,40-/m1/s1
InChIKeyJQVIQZKHQVZZCB-ZNAXKYJTSA-N
MW839.18 g/mol
LogP4.53
Rot. Bonds22

About (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

(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 (PubChem CID 73332382) has the molecular formula C46H78N8O6 and a molecular weight of 839.18 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID73332382
Molecular FormulaC46H78N8O6
Molecular Weight839.18 g/mol
Exact Mass838.60
IUPAC Name(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
SMILESCN[C@H](CC(C)C)C(=O)N(C)[C@@H](C(=O)N[C@@H](C(=O)N(C)[C@@H](C(=O)N(C)[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)C(C)C
InChIInChI=1S/C46H78N8O6/c1-26(2)24-35(47-13)43(57)51(14)38(29(7)8)42(56)50-36(27(3)4)44(58)53(16)39(30(9)10)46(60)54(17)40(31(11)12)45(59)52(15)37(28(5)6)41(55)48-23-22-32-25-49-34-21-19-18-20-33(32)34/h18-21,25-31,35-40,47,49H,22-24H2,1-17H3,(H,48,55)(H,50,56)/t35-,36-,37-,38-,39-,40-/m1/s1
InChIKeyJQVIQZKHQVZZCB-ZNAXKYJTSA-N
XLogP4.53
TPSA167.26 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds22
Heavy Atoms60
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500839.18
LogP ≤ 54.53
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze (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 with MolForge

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Launch Full Analysis

Related Compounds

(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
(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-[(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)-3-methyl-2-(methylamino)-N-[(2S)-3-methyl-1-[methyl-[(2S)-3-methyl-1-[methyl-[(2S)-3-methyl-1-[methyl-[(2S)-3-methyl-1-[methyl-[(2S)-3-methyl-1-oxo-1-(2-phenylethylamino)butan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]butanamide
CID 122201531
(2S)-N,4-dimethyl-2-(methylamino)-N-[(2S)-4-methyl-1-[[(2S)-3-methyl-1-[methyl-[(2S)-4-methyl-1-[methyl-[(2S)-4-methyl-1-oxo-1-(2-phenylethylamino)pentan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxopentan-2-yl]pentanamide
CID 122201562
(2S)-N,3-dimethyl-2-(methylamino)-N-[(2S)-3-methyl-1-[methyl-[(2S)-3-methyl-1-[methyl-[(2S)-3-methyl-1-[methyl-[(2S)-3-methyl-1-[methyl-[(2S)-3-methyl-1-oxo-1-(2-phenylethylamino)butan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]butanamide
CID 122201503
(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)-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
(2S)-4-methyl-2-[methyl-[(2S)-3-methyl-2-[methyl-[(2S)-3-methyl-2-(methylamino)butanoyl]amino]butanoyl]amino]-N-(2-phenylethyl)pentanamide
CID 122201431
(2S)-2-amino-N-[2-(1H-indol-3-yl)ethyl]propanamide;hydrochloride
CID 119263369
N-[2-(1H-indol-3-yl)ethyl]-4-methyl-2-pyrrol-1-ylpentanamide
CID 163091654
4-[2-(1H-indol-3-yl)ethylamino]-2,3-dimethyl-4-oxobutanoic acid
CID 103496413

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CN[C@H](CC(C)C)C(=O)N(C)[C@@H](C(=O)N[C@@H](C(=O)N(C)[C@@H](C(=O)N(C)[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)C(C)C.
What is the InChIKey of (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?
The InChIKey is JQVIQZKHQVZZCB-ZNAXKYJTSA-N. The full InChI is InChI=1S/C46H78N8O6/c1-26(2)24-35(47-13)43(57)51(14)38(29(7)8)42(56)50-36(27(3)4)44(58)53(16)39(30(9)10)46(60)54(17)40(31(11)12)45(59)52(15)37(28(5)6)41(55)48-23-22-32-25-49-34-21-19-18-20-33(32)34/h18-21,25-31,35-40,47,49H,22-24H2,1-17H3,(H,48,55)(H,50,56)/t35-,36-,37-,38-,39-,40-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 839.18 g/mol, XLogP of 4.53, 22 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 73332382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).