3-(2,7a-dihydro-1H-indol-2-yl)-2-(dodecylcarbamoylamino)-N-[(4E,6S,9R,10E)-9-methyl-7,12-dioxo-1-azacyclododeca-4,10-dien-6-yl]propanamide

C36H55N5O4 — CID 72699829

IUPAC3-(2,7a-dihydro-1H-indol-2-yl)-2-(dodecylcarbamoylamino)-N-[(4E,6S,9R,10E)-9-methyl-7,12-dioxo-1-azacyclododeca-4,10-dien-6-yl]propanamide
SMILESCCCCCCCCCCCCNC(=O)NC(CC1C=C2C=CC=CC2N1)C(=O)N[C@H]1/C=C/CCNC(=O)/C=C/[C@H](C)CC1=O
InChIInChI=1S/C36H55N5O4/c1-3-4-5-6-7-8-9-10-11-15-23-38-36(45)41-32(26-29-25-28-17-12-13-18-30(28)39-29)35(44)40-31-19-14-16-22-37-34(43)21-20-27(2)24-33(31)42/h12-14,17-21,25,27,29-32,39H,3-11,15-16,22-24,26H2,1-2H3,(H,37,43)(H,40,44)(H2,38,41,45)/b19-14+,21-20+/t27-,29?,30?,31-,32?/m0/s1
InChIKeyLREMZZIZJQJBRC-ZBPSUVPOSA-N
MW621.87 g/mol
LogP5.07
Rot. Bonds16

About 3-(2,7a-dihydro-1H-indol-2-yl)-2-(dodecylcarbamoylamino)-N-[(4E,6S,9R,10E)-9-methyl-7,12-dioxo-1-azacyclododeca-4,10-dien-6-yl]propanamide

3-(2,7a-dihydro-1H-indol-2-yl)-2-(dodecylcarbamoylamino)-N-[(4E,6S,9R,10E)-9-methyl-7,12-dioxo-1-azacyclododeca-4,10-dien-6-yl]propanamide (PubChem CID 72699829) has the molecular formula C36H55N5O4 and a molecular weight of 621.87 g/mol. Its IUPAC name is 3-(2,7a-dihydro-1H-indol-2-yl)-2-(dodecylcarbamoylamino)-N-[(4E,6S,9R,10E)-9-methyl-7,12-dioxo-1-azacyclododeca-4,10-dien-6-yl]propanamide.

Molecular Properties

Compound Name3-(2,7a-dihydro-1H-indol-2-yl)-2-(dodecylcarbamoylamino)-N-[(4E,6S,9R,10E)-9-methyl-7,12-dioxo-1-azacyclododeca-4,10-dien-6-yl]propanamide
PubChem CID72699829
Molecular FormulaC36H55N5O4
Molecular Weight621.87 g/mol
Exact Mass621.43
IUPAC Name3-(2,7a-dihydro-1H-indol-2-yl)-2-(dodecylcarbamoylamino)-N-[(4E,6S,9R,10E)-9-methyl-7,12-dioxo-1-azacyclododeca-4,10-dien-6-yl]propanamide
SMILESCCCCCCCCCCCCNC(=O)NC(CC1C=C2C=CC=CC2N1)C(=O)N[C@H]1/C=C/CCNC(=O)/C=C/[C@H](C)CC1=O
InChIInChI=1S/C36H55N5O4/c1-3-4-5-6-7-8-9-10-11-15-23-38-36(45)41-32(26-29-25-28-17-12-13-18-30(28)39-29)35(44)40-31-19-14-16-22-37-34(43)21-20-27(2)24-33(31)42/h12-14,17-21,25,27,29-32,39H,3-11,15-16,22-24,26H2,1-2H3,(H,37,43)(H,40,44)(H2,38,41,45)/b19-14+,21-20+/t27-,29?,30?,31-,32?/m0/s1
InChIKeyLREMZZIZJQJBRC-ZBPSUVPOSA-N
XLogP5.07
TPSA128.43 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500621.87
LogP ≤ 55.07
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[(2S)-1-[[(3E,5S,8S,9E)-2,7-dioxo-5-propan-2-yl-1,6-diazacyclododeca-3,9-dien-8-yl]amino]-1-oxo-3-thiophen-3-ylpropan-2-yl]decanamide
CID 122193070
N-[(2S)-4-[[(3E,5S,8S,9E)-2,7-dioxo-5-propan-2-yl-1,6-diazacyclododeca-3,9-dien-8-yl]amino]-4-oxo-1-phenylbutan-2-yl]decanamide
CID 122193074
N-[6-oxo-6-(6-oxocyclohexa-2,4-dien-1-yl)hexyl]nonanamide
CID 140997111
(2S)-2-(dodecylcarbamoylamino)-N-[6-[[(2S)-2-(dodecylcarbamoylamino)-3-phenylpropanoyl]amino]hexyl]-3-phenylpropanamide
CID 102449042
1-decyl-3-[(3S)-2-oxoazepan-3-yl]urea
CID 11392789
methyl 2-[[1-[(2,7-dioxo-5-propan-2-yl-1,6-diazacyclododeca-3,9-dien-8-yl)amino]-3-methyl-1-oxobutan-2-yl]carbamoylamino]-3-methylbutanoate
CID 75236505
3-methoxy-2-(pentylcarbamoylamino)propanoic acid
CID 81086094
1-hexyl-3-propan-2-ylurea
CID 23264656
octylcarbamothioic S-acid
CID 25085683
(2S)-2-(dodecylcarbamoylamino)-3-phenyl-N-pyridin-4-ylpropanamide
CID 10456550
(2R)-2-(hexylcarbamoylamino)-3-phenylpropanoic acid
CID 7003826
methyl 2-(octylcarbamoylamino)pentanoate
CID 88893462

Frequently Asked Questions

What is the IUPAC name of 3-(2,7a-dihydro-1H-indol-2-yl)-2-(dodecylcarbamoylamino)-N-[(4E,6S,9R,10E)-9-methyl-7,12-dioxo-1-azacyclododeca-4,10-dien-6-yl]propanamide?
The IUPAC name of 3-(2,7a-dihydro-1H-indol-2-yl)-2-(dodecylcarbamoylamino)-N-[(4E,6S,9R,10E)-9-methyl-7,12-dioxo-1-azacyclododeca-4,10-dien-6-yl]propanamide (CID 72699829) is 3-(2,7a-dihydro-1H-indol-2-yl)-2-(dodecylcarbamoylamino)-N-[(4E,6S,9R,10E)-9-methyl-7,12-dioxo-1-azacyclododeca-4,10-dien-6-yl]propanamide.
What is the SMILES notation for 3-(2,7a-dihydro-1H-indol-2-yl)-2-(dodecylcarbamoylamino)-N-[(4E,6S,9R,10E)-9-methyl-7,12-dioxo-1-azacyclododeca-4,10-dien-6-yl]propanamide?
The canonical SMILES for 3-(2,7a-dihydro-1H-indol-2-yl)-2-(dodecylcarbamoylamino)-N-[(4E,6S,9R,10E)-9-methyl-7,12-dioxo-1-azacyclododeca-4,10-dien-6-yl]propanamide is CCCCCCCCCCCCNC(=O)NC(CC1C=C2C=CC=CC2N1)C(=O)N[C@H]1/C=C/CCNC(=O)/C=C/[C@H](C)CC1=O.
What is the InChIKey of 3-(2,7a-dihydro-1H-indol-2-yl)-2-(dodecylcarbamoylamino)-N-[(4E,6S,9R,10E)-9-methyl-7,12-dioxo-1-azacyclododeca-4,10-dien-6-yl]propanamide?
The InChIKey is LREMZZIZJQJBRC-ZBPSUVPOSA-N. The full InChI is InChI=1S/C36H55N5O4/c1-3-4-5-6-7-8-9-10-11-15-23-38-36(45)41-32(26-29-25-28-17-12-13-18-30(28)39-29)35(44)40-31-19-14-16-22-37-34(43)21-20-27(2)24-33(31)42/h12-14,17-21,25,27,29-32,39H,3-11,15-16,22-24,26H2,1-2H3,(H,37,43)(H,40,44)(H2,38,41,45)/b19-14+,21-20+/t27-,29?,30?,31-,32?/m0/s1.
What are the key properties of 3-(2,7a-dihydro-1H-indol-2-yl)-2-(dodecylcarbamoylamino)-N-[(4E,6S,9R,10E)-9-methyl-7,12-dioxo-1-azacyclododeca-4,10-dien-6-yl]propanamide?
3-(2,7a-dihydro-1H-indol-2-yl)-2-(dodecylcarbamoylamino)-N-[(4E,6S,9R,10E)-9-methyl-7,12-dioxo-1-azacyclododeca-4,10-dien-6-yl]propanamide has a molecular weight of 621.87 g/mol, XLogP of 5.07, 16 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,7a-dihydro-1H-indol-2-yl)-2-(dodecylcarbamoylamino)-N-[(4E,6S,9R,10E)-9-methyl-7,12-dioxo-1-azacyclododeca-4,10-dien-6-yl]propanamide is sourced from PubChem (CID 72699829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).