2,3-dimethyl-2-azabicyclo[2.2.1]heptane;4-[(2,5-dioxopyrrol-1-yl)methyl]-N-[[4-[[(2S)-2-[[3-[1-[4-[(2-formamidoacetyl)-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoyl]amino]phenyl]methyl]cyclohexane-1-carboxamide;ethane;propane — IUPAC name, SMILES, InChIKey & properties

Name: 2,3-dimethyl-2-azabicyclo[2.2.1]heptane;4-[(2,5-dioxopyrrol-1-yl)methyl]-N-[[4-[[(2S)-2-[[3-[1-[4-[(2-formamidoacetyl)-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoyl]amino]phenyl]methyl]cyclohexane-1-carboxamide;ethane;propane — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

About 2,3-dimethyl-2-azabicyclo[2.2.1]heptane;4-[(2,5-dioxopyrrol-1-yl)methyl]-N-[[4-[[(2S)-2-[[3-[1-[4-[(2-formamidoacetyl)-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoyl]amino]phenyl]methyl]cyclohexane-1-carboxamide;ethane;propane

2,3-dimethyl-2-azabicyclo[2.2.1]heptane;4-[(2,5-dioxopyrrol-1-yl)methyl]-N-[[4-[[(2S)-2-[[3-[1-[4-[(2-formamidoacetyl)-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoyl]amino]phenyl]methyl]cyclohexane-1-carboxamide;ethane;propane (PubChem CID 144871147) has the molecular formula C63H98N8O10 and a molecular weight of 1127.52 g/mol. Its IUPAC name is 2,3-dimethyl-2-azabicyclo[2.2.1]heptane;4-[(2,5-dioxopyrrol-1-yl)methyl]-N-[[4-[[(2S)-2-[[3-[1-[4-[(2-formamidoacetyl)-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoyl]amino]phenyl]methyl]cyclohexane-1-carboxamide;ethane;propane.

Molecular Properties

Compound Name	2,3-dimethyl-2-azabicyclo[2.2.1]heptane;4-[(2,5-dioxopyrrol-1-yl)methyl]-N-[[4-[[(2S)-2-[[3-[1-[4-[(2-formamidoacetyl)-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoyl]amino]phenyl]methyl]cyclohexane-1-carboxamide;ethane;propane
PubChem CID	144871147
Molecular Formula	C63H98N8O10
Molecular Weight	1127.52 g/mol
Exact Mass	1126.74
IUPAC Name	2,3-dimethyl-2-azabicyclo[2.2.1]heptane;4-[(2,5-dioxopyrrol-1-yl)methyl]-N-[[4-[[(2S)-2-[[3-[1-[4-[(2-formamidoacetyl)-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoyl]amino]phenyl]methyl]cyclohexane-1-carboxamide;ethane;propane
SMILES	CC.CC1C2CCC(C2)N1C.CCC.CCC(C)C(C(CC(=O)N1CCCC1C(OC)C(C)C(=O)N[C@@H](Cc1ccccc1)C(=O)Nc1ccc(CNC(=O)C2CCC(CN3C(=O)C=CC3=O)CC2)cc1)OC)N(C)C(=O)CNC=O
InChI	InChI=1S/C50H69N7O10.C8H15N.C3H8.C2H6/c1-7-32(2)46(55(4)45(62)29-51-31-58)41(66-5)27-44(61)56-25-11-14-40(56)47(67-6)33(3)48(63)54-39(26-34-12-9-8-10-13-34)50(65)53-38-21-17-35(18-22-38)28-52-49(64)37-19-15-36(16-20-37)30-57-42(59)23-24-43(57)60;1-6-7-3-4-8(5-7)9(6)2;1-3-2;1-2/h8-10,12-13,17-18,21-24,31-33,36-37,39-41,46-47H,7,11,14-16,19-20,25-30H2,1-6H3,(H,51,58)(H,52,64)(H,53,65)(H,54,63);6-8H,3-5H2,1-2H3;3H2,1-2H3;1-2H3/t32?,33?,36?,37?,39-,40?,41?,46?,47?;;;/m0.../s1
InChIKey	YGGZJTSARVDVNP-ABNQZCJFSA-N
XLogP	7.30
TPSA	216.10 Å²
H-Bond Donors	4
H-Bond Acceptors	11
Rotatable Bonds	24
Heavy Atoms	81
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1127.52
LogP ≤ 5	7.30
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Analyze 2,3-dimethyl-2-azabicyclo[2.2.1]heptane;4-[(2,5-dioxopyrrol-1-yl)methyl]-N-[[4-[[(2S)-2-[[3-[1-[4-[(2-formamidoacetyl)-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoyl]amino]phenyl]methyl]cyclohexane-1-carboxamide;ethane;propane with MolForge

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Related Compounds

Frequently Asked Questions

What is the IUPAC name of 2,3-dimethyl-2-azabicyclo[2.2.1]heptane;4-[(2,5-dioxopyrrol-1-yl)methyl]-N-[[4-[[(2S)-2-[[3-[1-[4-[(2-formamidoacetyl)-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoyl]amino]phenyl]methyl]cyclohexane-1-carboxamide;ethane;propane?

The IUPAC name of 2,3-dimethyl-2-azabicyclo[2.2.1]heptane;4-[(2,5-dioxopyrrol-1-yl)methyl]-N-[[4-[[(2S)-2-[[3-[1-[4-[(2-formamidoacetyl)-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoyl]amino]phenyl]methyl]cyclohexane-1-carboxamide;ethane;propane (CID 144871147) is 2,3-dimethyl-2-azabicyclo[2.2.1]heptane;4-[(2,5-dioxopyrrol-1-yl)methyl]-N-[[4-[[(2S)-2-[[3-[1-[4-[(2-formamidoacetyl)-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoyl]amino]phenyl]methyl]cyclohexane-1-carboxamide;ethane;propane.

What is the SMILES notation for 2,3-dimethyl-2-azabicyclo[2.2.1]heptane;4-[(2,5-dioxopyrrol-1-yl)methyl]-N-[[4-[[(2S)-2-[[3-[1-[4-[(2-formamidoacetyl)-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoyl]amino]phenyl]methyl]cyclohexane-1-carboxamide;ethane;propane?

The canonical SMILES for 2,3-dimethyl-2-azabicyclo[2.2.1]heptane;4-[(2,5-dioxopyrrol-1-yl)methyl]-N-[[4-[[(2S)-2-[[3-[1-[4-[(2-formamidoacetyl)-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoyl]amino]phenyl]methyl]cyclohexane-1-carboxamide;ethane;propane is CC.CC1C2CCC(C2)N1C.CCC.CCC(C)C(C(CC(=O)N1CCCC1C(OC)C(C)C(=O)N[C@@H](Cc1ccccc1)C(=O)Nc1ccc(CNC(=O)C2CCC(CN3C(=O)C=CC3=O)CC2)cc1)OC)N(C)C(=O)CNC=O.

What is the InChIKey of 2,3-dimethyl-2-azabicyclo[2.2.1]heptane;4-[(2,5-dioxopyrrol-1-yl)methyl]-N-[[4-[[(2S)-2-[[3-[1-[4-[(2-formamidoacetyl)-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoyl]amino]phenyl]methyl]cyclohexane-1-carboxamide;ethane;propane?

The InChIKey is YGGZJTSARVDVNP-ABNQZCJFSA-N. The full InChI is InChI=1S/C50H69N7O10.C8H15N.C3H8.C2H6/c1-7-32(2)46(55(4)45(62)29-51-31-58)41(66-5)27-44(61)56-25-11-14-40(56)47(67-6)33(3)48(63)54-39(26-34-12-9-8-10-13-34)50(65)53-38-21-17-35(18-22-38)28-52-49(64)37-19-15-36(16-20-37)30-57-42(59)23-24-43(57)60;1-6-7-3-4-8(5-7)9(6)2;1-3-2;1-2/h8-10,12-13,17-18,21-24,31-33,36-37,39-41,46-47H,7,11,14-16,19-20,25-30H2,1-6H3,(H,51,58)(H,52,64)(H,53,65)(H,54,63);6-8H,3-5H2,1-2H3;3H2,1-2H3;1-2H3/t32?,33?,36?,37?,39-,40?,41?,46?,47?;;;/m0.../s1.

What are the key properties of 2,3-dimethyl-2-azabicyclo[2.2.1]heptane;4-[(2,5-dioxopyrrol-1-yl)methyl]-N-[[4-[[(2S)-2-[[3-[1-[4-[(2-formamidoacetyl)-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoyl]amino]phenyl]methyl]cyclohexane-1-carboxamide;ethane;propane?

Where does this data come from?

All data for 2,3-dimethyl-2-azabicyclo[2.2.1]heptane;4-[(2,5-dioxopyrrol-1-yl)methyl]-N-[[4-[[(2S)-2-[[3-[1-[4-[(2-formamidoacetyl)-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoyl]amino]phenyl]methyl]cyclohexane-1-carboxamide;ethane;propane is sourced from PubChem (CID 144871147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).