(3S,6S,11bR)-6-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-1,2,3,6,7,11b-hexahydropyrrolo[2,1-a][2]benzazepine-3-carboxamide

C28H34N4O3 — CID 25138056

IUPAC(3S,6S,11bR)-6-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-1,2,3,6,7,11b-hexahydropyrrolo[2,1-a][2]benzazepine-3-carboxamide
SMILESCN[C@@H](C)C(=O)N[C@H]1Cc2ccccc2[C@H]2CC[C@@H](C(=O)N[C@@H]3CCCc4ccccc43)N2C1=O
InChIInChI=1S/C28H34N4O3/c1-17(29-2)26(33)31-23-16-19-9-4-6-12-21(19)24-14-15-25(32(24)28(23)35)27(34)30-22-13-7-10-18-8-3-5-11-20(18)22/h3-6,8-9,11-12,17,22-25,29H,7,10,13-16H2,1-2H3,(H,30,34)(H,31,33)/t17-,22+,23-,24+,25-/m0/s1
InChIKeyYKDUDNBQXZHFLC-MMXROVNTSA-N
MW474.61 g/mol
LogP2.56
Rot. Bonds5

About (3S,6S,11bR)-6-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-1,2,3,6,7,11b-hexahydropyrrolo[2,1-a][2]benzazepine-3-carboxamide

(3S,6S,11bR)-6-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-1,2,3,6,7,11b-hexahydropyrrolo[2,1-a][2]benzazepine-3-carboxamide (PubChem CID 25138056) has the molecular formula C28H34N4O3 and a molecular weight of 474.61 g/mol. Its IUPAC name is (3S,6S,11bR)-6-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-1,2,3,6,7,11b-hexahydropyrrolo[2,1-a][2]benzazepine-3-carboxamide.

Molecular Properties

Compound Name(3S,6S,11bR)-6-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-1,2,3,6,7,11b-hexahydropyrrolo[2,1-a][2]benzazepine-3-carboxamide
PubChem CID25138056
Molecular FormulaC28H34N4O3
Molecular Weight474.61 g/mol
Exact Mass474.26
IUPAC Name(3S,6S,11bR)-6-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-1,2,3,6,7,11b-hexahydropyrrolo[2,1-a][2]benzazepine-3-carboxamide
SMILESCN[C@@H](C)C(=O)N[C@H]1Cc2ccccc2[C@H]2CC[C@@H](C(=O)N[C@@H]3CCCc4ccccc43)N2C1=O
InChIInChI=1S/C28H34N4O3/c1-17(29-2)26(33)31-23-16-19-9-4-6-12-21(19)24-14-15-25(32(24)28(23)35)27(34)30-22-13-7-10-18-8-3-5-11-20(18)22/h3-6,8-9,11-12,17,22-25,29H,7,10,13-16H2,1-2H3,(H,30,34)(H,31,33)/t17-,22+,23-,24+,25-/m0/s1
InChIKeyYKDUDNBQXZHFLC-MMXROVNTSA-N
XLogP2.56
TPSA90.54 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.61
LogP ≤ 52.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze (3S,6S,11bR)-6-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-1,2,3,6,7,11b-hexahydropyrrolo[2,1-a][2]benzazepine-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,6S,11bR)-6-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-1,2,3,6,7,11b-hexahydropyrrolo[2,1-a][2]benzazepine-3-carboxamide?
The IUPAC name of (3S,6S,11bR)-6-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-1,2,3,6,7,11b-hexahydropyrrolo[2,1-a][2]benzazepine-3-carboxamide (CID 25138056) is (3S,6S,11bR)-6-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-1,2,3,6,7,11b-hexahydropyrrolo[2,1-a][2]benzazepine-3-carboxamide.
What is the SMILES notation for (3S,6S,11bR)-6-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-1,2,3,6,7,11b-hexahydropyrrolo[2,1-a][2]benzazepine-3-carboxamide?
The canonical SMILES for (3S,6S,11bR)-6-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-1,2,3,6,7,11b-hexahydropyrrolo[2,1-a][2]benzazepine-3-carboxamide is CN[C@@H](C)C(=O)N[C@H]1Cc2ccccc2[C@H]2CC[C@@H](C(=O)N[C@@H]3CCCc4ccccc43)N2C1=O.
What is the InChIKey of (3S,6S,11bR)-6-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-1,2,3,6,7,11b-hexahydropyrrolo[2,1-a][2]benzazepine-3-carboxamide?
The InChIKey is YKDUDNBQXZHFLC-MMXROVNTSA-N. The full InChI is InChI=1S/C28H34N4O3/c1-17(29-2)26(33)31-23-16-19-9-4-6-12-21(19)24-14-15-25(32(24)28(23)35)27(34)30-22-13-7-10-18-8-3-5-11-20(18)22/h3-6,8-9,11-12,17,22-25,29H,7,10,13-16H2,1-2H3,(H,30,34)(H,31,33)/t17-,22+,23-,24+,25-/m0/s1.
What are the key properties of (3S,6S,11bR)-6-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-1,2,3,6,7,11b-hexahydropyrrolo[2,1-a][2]benzazepine-3-carboxamide?
(3S,6S,11bR)-6-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-1,2,3,6,7,11b-hexahydropyrrolo[2,1-a][2]benzazepine-3-carboxamide has a molecular weight of 474.61 g/mol, XLogP of 2.56, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6S,11bR)-6-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-1,2,3,6,7,11b-hexahydropyrrolo[2,1-a][2]benzazepine-3-carboxamide is sourced from PubChem (CID 25138056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).