(2S)-1-(3H-inden-1-yl)-4-methyl-2-(propan-2-ylamino)pentan-3-one;(2S)-1-(1H-indol-3-yl)-4-methyl-2-(propan-2-ylamino)pentan-3-one;methane;bis([(4S)-6-methyl-5-oxo-4-(propan-2-ylamino)heptyl]urea)

C60H103N9O6 — CID 159642769

IUPAC(2S)-1-(3H-inden-1-yl)-4-methyl-2-(propan-2-ylamino)pentan-3-one;(2S)-1-(1H-indol-3-yl)-4-methyl-2-(propan-2-ylamino)pentan-3-one;methane;bis([(4S)-6-methyl-5-oxo-4-(propan-2-ylamino)heptyl]urea)
SMILESC.CC(C)N[C@@H](CC1=CCc2ccccc21)C(=O)C(C)C.CC(C)N[C@@H](CCCNC(N)=O)C(=O)C(C)C.CC(C)N[C@@H](CCCNC(N)=O)C(=O)C(C)C.CC(C)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)C(C)C
InChIInChI=1S/C18H25NO.C17H24N2O.2C12H25N3O2.CH4/c1-12(2)18(20)17(19-13(3)4)11-15-10-9-14-7-5-6-8-16(14)15;1-11(2)17(20)16(19-12(3)4)9-13-10-18-15-8-6-5-7-14(13)15;2*1-8(2)11(16)10(15-9(3)4)6-5-7-14-12(13)17;/h5-8,10,12-13,17,19H,9,11H2,1-4H3;5-8,10-12,16,18-19H,9H2,1-4H3;2*8-10,15H,5-7H2,1-4H3,(H3,13,14,17);1H4/t17-;16-;2*10-;/m0000./s1
InChIKeyMQOJJGCJIGEGCI-AMFBAYHSSA-N
MW1046.54 g/mol
LogP9.60
Rot. Bonds28

About (2S)-1-(3H-inden-1-yl)-4-methyl-2-(propan-2-ylamino)pentan-3-one;(2S)-1-(1H-indol-3-yl)-4-methyl-2-(propan-2-ylamino)pentan-3-one;methane;bis([(4S)-6-methyl-5-oxo-4-(propan-2-ylamino)heptyl]urea)

(2S)-1-(3H-inden-1-yl)-4-methyl-2-(propan-2-ylamino)pentan-3-one;(2S)-1-(1H-indol-3-yl)-4-methyl-2-(propan-2-ylamino)pentan-3-one;methane;bis([(4S)-6-methyl-5-oxo-4-(propan-2-ylamino)heptyl]urea) (PubChem CID 159642769) has the molecular formula C60H103N9O6 and a molecular weight of 1046.54 g/mol. Its IUPAC name is (2S)-1-(3H-inden-1-yl)-4-methyl-2-(propan-2-ylamino)pentan-3-one;(2S)-1-(1H-indol-3-yl)-4-methyl-2-(propan-2-ylamino)pentan-3-one;methane;bis([(4S)-6-methyl-5-oxo-4-(propan-2-ylamino)heptyl]urea).

Molecular Properties

Compound Name(2S)-1-(3H-inden-1-yl)-4-methyl-2-(propan-2-ylamino)pentan-3-one;(2S)-1-(1H-indol-3-yl)-4-methyl-2-(propan-2-ylamino)pentan-3-one;methane;bis([(4S)-6-methyl-5-oxo-4-(propan-2-ylamino)heptyl]urea)
PubChem CID159642769
Molecular FormulaC60H103N9O6
Molecular Weight1046.54 g/mol
Exact Mass1045.80
IUPAC Name(2S)-1-(3H-inden-1-yl)-4-methyl-2-(propan-2-ylamino)pentan-3-one;(2S)-1-(1H-indol-3-yl)-4-methyl-2-(propan-2-ylamino)pentan-3-one;methane;bis([(4S)-6-methyl-5-oxo-4-(propan-2-ylamino)heptyl]urea)
SMILESC.CC(C)N[C@@H](CC1=CCc2ccccc21)C(=O)C(C)C.CC(C)N[C@@H](CCCNC(N)=O)C(=O)C(C)C.CC(C)N[C@@H](CCCNC(N)=O)C(=O)C(C)C.CC(C)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)C(C)C
InChIInChI=1S/C18H25NO.C17H24N2O.2C12H25N3O2.CH4/c1-12(2)18(20)17(19-13(3)4)11-15-10-9-14-7-5-6-8-16(14)15;1-11(2)17(20)16(19-12(3)4)9-13-10-18-15-8-6-5-7-14(13)15;2*1-8(2)11(16)10(15-9(3)4)6-5-7-14-12(13)17;/h5-8,10,12-13,17,19H,9,11H2,1-4H3;5-8,10-12,16,18-19H,9H2,1-4H3;2*8-10,15H,5-7H2,1-4H3,(H3,13,14,17);1H4/t17-;16-;2*10-;/m0000./s1
InChIKeyMQOJJGCJIGEGCI-AMFBAYHSSA-N
XLogP9.60
TPSA242.43 Ų
H-Bond Donors9
H-Bond Acceptors10
Rotatable Bonds28
Heavy Atoms75
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001046.54
LogP ≤ 59.60
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (2S)-1-(3H-inden-1-yl)-4-methyl-2-(propan-2-ylamino)pentan-3-one;(2S)-1-(1H-indol-3-yl)-4-methyl-2-(propan-2-ylamino)pentan-3-one;methane;bis([(4S)-6-methyl-5-oxo-4-(propan-2-ylamino)heptyl]urea) with MolForge

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Related Compounds

(2S)-N-[(4S)-1-(carbamoylamino)-6-methyl-5-oxoheptan-4-yl]-3-(3H-inden-1-yl)-2-(propan-2-ylamino)propanamide
CID 165015963
2,4-dimethyl-2-(propan-2-ylamino)pentan-3-one;bis((2S)-1-(1H-indol-3-yl)-4-methyl-2-(propan-2-ylamino)pentan-3-one);methane;bis([(4S)-6-methyl-5-oxo-4-(propan-2-ylamino)heptyl]urea);3-methyl-1-(propan-2-ylamino)butan-2-one
CID 164975109
(2S)-5-(carbamoylamino)-2-[[(2S)-3-(1H-indol-3-yl)-2-(propan-2-ylamino)propanoyl]amino]pentanethioic S-acid
CID 167040160
S-methyl (2S)-5-(carbamoylamino)-2-[[(2R)-3-(1H-indol-3-yl)-2-(propan-2-ylamino)propanoyl]amino]pentanethioate
CID 146533423
(2R)-2-[3-(carbamoylamino)propyl]-N-[(2S)-1-(1H-indol-3-yl)-4-methyl-3-oxopentan-2-yl]-4-methylpentanamide
CID 160832048
1-(1H-indol-3-yl)-4-methyl-2-(1-sulfanylethylamino)pentan-3-one
CID 130440952
2-amino-N-(4-hydroxypentyl)-3-(1H-indol-3-yl)propanamide
CID 106134655
(2S)-2-amino-N-(4-hydroxypentyl)-3-(1H-indol-3-yl)propanamide
CID 106134610
(2S)-2-amino-N-[12-[[(2R)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]dodecyl]-3-(1H-indol-3-yl)propanamide
CID 138706600
2-(1-aminoethylamino)-3-(1H-indol-3-yl)propanoic acid
CID 70019941
(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanamide
CID 170261620
methyl (2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]-3-(4-hydroxyphenyl)propanoate
CID 10483341

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(3H-inden-1-yl)-4-methyl-2-(propan-2-ylamino)pentan-3-one;(2S)-1-(1H-indol-3-yl)-4-methyl-2-(propan-2-ylamino)pentan-3-one;methane;bis([(4S)-6-methyl-5-oxo-4-(propan-2-ylamino)heptyl]urea)?
The IUPAC name of (2S)-1-(3H-inden-1-yl)-4-methyl-2-(propan-2-ylamino)pentan-3-one;(2S)-1-(1H-indol-3-yl)-4-methyl-2-(propan-2-ylamino)pentan-3-one;methane;bis([(4S)-6-methyl-5-oxo-4-(propan-2-ylamino)heptyl]urea) (CID 159642769) is (2S)-1-(3H-inden-1-yl)-4-methyl-2-(propan-2-ylamino)pentan-3-one;(2S)-1-(1H-indol-3-yl)-4-methyl-2-(propan-2-ylamino)pentan-3-one;methane;bis([(4S)-6-methyl-5-oxo-4-(propan-2-ylamino)heptyl]urea).
What is the SMILES notation for (2S)-1-(3H-inden-1-yl)-4-methyl-2-(propan-2-ylamino)pentan-3-one;(2S)-1-(1H-indol-3-yl)-4-methyl-2-(propan-2-ylamino)pentan-3-one;methane;bis([(4S)-6-methyl-5-oxo-4-(propan-2-ylamino)heptyl]urea)?
The canonical SMILES for (2S)-1-(3H-inden-1-yl)-4-methyl-2-(propan-2-ylamino)pentan-3-one;(2S)-1-(1H-indol-3-yl)-4-methyl-2-(propan-2-ylamino)pentan-3-one;methane;bis([(4S)-6-methyl-5-oxo-4-(propan-2-ylamino)heptyl]urea) is C.CC(C)N[C@@H](CC1=CCc2ccccc21)C(=O)C(C)C.CC(C)N[C@@H](CCCNC(N)=O)C(=O)C(C)C.CC(C)N[C@@H](CCCNC(N)=O)C(=O)C(C)C.CC(C)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)C(C)C.
What is the InChIKey of (2S)-1-(3H-inden-1-yl)-4-methyl-2-(propan-2-ylamino)pentan-3-one;(2S)-1-(1H-indol-3-yl)-4-methyl-2-(propan-2-ylamino)pentan-3-one;methane;bis([(4S)-6-methyl-5-oxo-4-(propan-2-ylamino)heptyl]urea)?
The InChIKey is MQOJJGCJIGEGCI-AMFBAYHSSA-N. The full InChI is InChI=1S/C18H25NO.C17H24N2O.2C12H25N3O2.CH4/c1-12(2)18(20)17(19-13(3)4)11-15-10-9-14-7-5-6-8-16(14)15;1-11(2)17(20)16(19-12(3)4)9-13-10-18-15-8-6-5-7-14(13)15;2*1-8(2)11(16)10(15-9(3)4)6-5-7-14-12(13)17;/h5-8,10,12-13,17,19H,9,11H2,1-4H3;5-8,10-12,16,18-19H,9H2,1-4H3;2*8-10,15H,5-7H2,1-4H3,(H3,13,14,17);1H4/t17-;16-;2*10-;/m0000./s1.
What are the key properties of (2S)-1-(3H-inden-1-yl)-4-methyl-2-(propan-2-ylamino)pentan-3-one;(2S)-1-(1H-indol-3-yl)-4-methyl-2-(propan-2-ylamino)pentan-3-one;methane;bis([(4S)-6-methyl-5-oxo-4-(propan-2-ylamino)heptyl]urea)?
(2S)-1-(3H-inden-1-yl)-4-methyl-2-(propan-2-ylamino)pentan-3-one;(2S)-1-(1H-indol-3-yl)-4-methyl-2-(propan-2-ylamino)pentan-3-one;methane;bis([(4S)-6-methyl-5-oxo-4-(propan-2-ylamino)heptyl]urea) has a molecular weight of 1046.54 g/mol, XLogP of 9.60, 28 rotatable bonds, 9 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(3H-inden-1-yl)-4-methyl-2-(propan-2-ylamino)pentan-3-one;(2S)-1-(1H-indol-3-yl)-4-methyl-2-(propan-2-ylamino)pentan-3-one;methane;bis([(4S)-6-methyl-5-oxo-4-(propan-2-ylamino)heptyl]urea) is sourced from PubChem (CID 159642769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).