(2S)-N-[(1S)-2-[(3aR,7aS)-6-[2-[4-[2-[2-[2-[[5-(5H-pyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]ethoxy]ethoxy]ethoxy]phenyl]ethyl]-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide

C49H63N7O6 — CID 165371007

IUPAC(2S)-N-[(1S)-2-[(3aR,7aS)-6-[2-[4-[2-[2-[2-[[5-(5H-pyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]ethoxy]ethoxy]ethoxy]phenyl]ethyl]-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide
SMILESCN[C@@H](C)C(=O)N[C@H](C(=O)N1CC[C@H]2CCN(CCc3ccc(OCCOCCOCCOc4ccc(-c5ccc6c(c5)[nH]c5ccncc56)cn4)cc3)C[C@H]21)C1CCCCC1
InChIInChI=1S/C49H63N7O6/c1-34(50-2)48(57)54-47(37-6-4-3-5-7-37)49(58)56-23-19-36-18-22-55(33-45(36)56)21-17-35-8-12-40(13-9-35)61-28-26-59-24-25-60-27-29-62-46-15-11-39(31-52-46)38-10-14-41-42-32-51-20-16-43(42)53-44(41)30-38/h8-16,20,30-32,34,36-37,45,47,50,53H,3-7,17-19,21-29,33H2,1-2H3,(H,54,57)/t34-,36+,45+,47-/m0/s1
InChIKeySJLQVXNQWJUCSW-KRHWZOSISA-N
MW846.09 g/mol
LogP6.41
Rot. Bonds20

About (2S)-N-[(1S)-2-[(3aR,7aS)-6-[2-[4-[2-[2-[2-[[5-(5H-pyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]ethoxy]ethoxy]ethoxy]phenyl]ethyl]-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide

(2S)-N-[(1S)-2-[(3aR,7aS)-6-[2-[4-[2-[2-[2-[[5-(5H-pyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]ethoxy]ethoxy]ethoxy]phenyl]ethyl]-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide (PubChem CID 165371007) has the molecular formula C49H63N7O6 and a molecular weight of 846.09 g/mol. Its IUPAC name is (2S)-N-[(1S)-2-[(3aR,7aS)-6-[2-[4-[2-[2-[2-[[5-(5H-pyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]ethoxy]ethoxy]ethoxy]phenyl]ethyl]-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide.

Molecular Properties

Compound Name(2S)-N-[(1S)-2-[(3aR,7aS)-6-[2-[4-[2-[2-[2-[[5-(5H-pyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]ethoxy]ethoxy]ethoxy]phenyl]ethyl]-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide
PubChem CID165371007
Molecular FormulaC49H63N7O6
Molecular Weight846.09 g/mol
Exact Mass845.48
IUPAC Name(2S)-N-[(1S)-2-[(3aR,7aS)-6-[2-[4-[2-[2-[2-[[5-(5H-pyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]ethoxy]ethoxy]ethoxy]phenyl]ethyl]-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide
SMILESCN[C@@H](C)C(=O)N[C@H](C(=O)N1CC[C@H]2CCN(CCc3ccc(OCCOCCOCCOc4ccc(-c5ccc6c(c5)[nH]c5ccncc56)cn4)cc3)C[C@H]21)C1CCCCC1
InChIInChI=1S/C49H63N7O6/c1-34(50-2)48(57)54-47(37-6-4-3-5-7-37)49(58)56-23-19-36-18-22-55(33-45(36)56)21-17-35-8-12-40(13-9-35)61-28-26-59-24-25-60-27-29-62-46-15-11-39(31-52-46)38-10-14-41-42-32-51-20-16-43(42)53-44(41)30-38/h8-16,20,30-32,34,36-37,45,47,50,53H,3-7,17-19,21-29,33H2,1-2H3,(H,54,57)/t34-,36+,45+,47-/m0/s1
InChIKeySJLQVXNQWJUCSW-KRHWZOSISA-N
XLogP6.41
TPSA143.17 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds20
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500846.09
LogP ≤ 56.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (2S)-N-[(1S)-2-[(3aR,7aS)-6-[2-[4-[2-[2-[2-[[5-(5H-pyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]ethoxy]ethoxy]ethoxy]phenyl]ethyl]-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(1S)-2-[(3aR,7aS)-6-[2-[4-[2-[2-[2-[[5-(5H-pyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]ethoxy]ethoxy]ethoxy]phenyl]ethyl]-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide?
The IUPAC name of (2S)-N-[(1S)-2-[(3aR,7aS)-6-[2-[4-[2-[2-[2-[[5-(5H-pyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]ethoxy]ethoxy]ethoxy]phenyl]ethyl]-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide (CID 165371007) is (2S)-N-[(1S)-2-[(3aR,7aS)-6-[2-[4-[2-[2-[2-[[5-(5H-pyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]ethoxy]ethoxy]ethoxy]phenyl]ethyl]-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide.
What is the SMILES notation for (2S)-N-[(1S)-2-[(3aR,7aS)-6-[2-[4-[2-[2-[2-[[5-(5H-pyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]ethoxy]ethoxy]ethoxy]phenyl]ethyl]-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide?
The canonical SMILES for (2S)-N-[(1S)-2-[(3aR,7aS)-6-[2-[4-[2-[2-[2-[[5-(5H-pyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]ethoxy]ethoxy]ethoxy]phenyl]ethyl]-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide is CN[C@@H](C)C(=O)N[C@H](C(=O)N1CC[C@H]2CCN(CCc3ccc(OCCOCCOCCOc4ccc(-c5ccc6c(c5)[nH]c5ccncc56)cn4)cc3)C[C@H]21)C1CCCCC1.
What is the InChIKey of (2S)-N-[(1S)-2-[(3aR,7aS)-6-[2-[4-[2-[2-[2-[[5-(5H-pyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]ethoxy]ethoxy]ethoxy]phenyl]ethyl]-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide?
The InChIKey is SJLQVXNQWJUCSW-KRHWZOSISA-N. The full InChI is InChI=1S/C49H63N7O6/c1-34(50-2)48(57)54-47(37-6-4-3-5-7-37)49(58)56-23-19-36-18-22-55(33-45(36)56)21-17-35-8-12-40(13-9-35)61-28-26-59-24-25-60-27-29-62-46-15-11-39(31-52-46)38-10-14-41-42-32-51-20-16-43(42)53-44(41)30-38/h8-16,20,30-32,34,36-37,45,47,50,53H,3-7,17-19,21-29,33H2,1-2H3,(H,54,57)/t34-,36+,45+,47-/m0/s1.
What are the key properties of (2S)-N-[(1S)-2-[(3aR,7aS)-6-[2-[4-[2-[2-[2-[[5-(5H-pyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]ethoxy]ethoxy]ethoxy]phenyl]ethyl]-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide?
(2S)-N-[(1S)-2-[(3aR,7aS)-6-[2-[4-[2-[2-[2-[[5-(5H-pyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]ethoxy]ethoxy]ethoxy]phenyl]ethyl]-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide has a molecular weight of 846.09 g/mol, XLogP of 6.41, 20 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(1S)-2-[(3aR,7aS)-6-[2-[4-[2-[2-[2-[[5-(5H-pyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]ethoxy]ethoxy]ethoxy]phenyl]ethyl]-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide is sourced from PubChem (CID 165371007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).