5-(diaminomethylideneamino)-2-[[(2S)-3-(3,4-difluorophenyl)-2-[[1-[(4-fluorophenyl)methyl]-2-phenyl-3-(pyrrolidin-1-ylmethyl)indol-6-yl]carbamoylamino]propanoyl]amino]-N-[(4-fluorophenyl)methyl]pentanamide

C49H51F4N9O3 — CID 142035998

IUPAC5-(diaminomethylideneamino)-2-[[(2S)-3-(3,4-difluorophenyl)-2-[[1-[(4-fluorophenyl)methyl]-2-phenyl-3-(pyrrolidin-1-ylmethyl)indol-6-yl]carbamoylamino]propanoyl]amino]-N-[(4-fluorophenyl)methyl]pentanamide
SMILESNC(N)=NCCCC(NC(=O)[C@H](Cc1ccc(F)c(F)c1)NC(=O)Nc1ccc2c(CN3CCCC3)c(-c3ccccc3)n(Cc3ccc(F)cc3)c2c1)C(=O)NCc1ccc(F)cc1
InChIInChI=1S/C49H51F4N9O3/c50-35-15-10-31(11-16-35)28-57-46(63)42(9-6-22-56-48(54)55)59-47(64)43(26-33-14-21-40(52)41(53)25-33)60-49(65)58-37-19-20-38-39(30-61-23-4-5-24-61)45(34-7-2-1-3-8-34)62(44(38)27-37)29-32-12-17-36(51)18-13-32/h1-3,7-8,10-21,25,27,42-43H,4-6,9,22-24,26,28-30H2,(H,57,63)(H,59,64)(H4,54,55,56)(H2,58,60,65)/t42?,43-/m0/s1
InChIKeyIQQULOXTMOGMFC-ZZLFMUNJSA-N
MW890.00 g/mol
LogP7.10
Rot. Bonds18

About 5-(diaminomethylideneamino)-2-[[(2S)-3-(3,4-difluorophenyl)-2-[[1-[(4-fluorophenyl)methyl]-2-phenyl-3-(pyrrolidin-1-ylmethyl)indol-6-yl]carbamoylamino]propanoyl]amino]-N-[(4-fluorophenyl)methyl]pentanamide

5-(diaminomethylideneamino)-2-[[(2S)-3-(3,4-difluorophenyl)-2-[[1-[(4-fluorophenyl)methyl]-2-phenyl-3-(pyrrolidin-1-ylmethyl)indol-6-yl]carbamoylamino]propanoyl]amino]-N-[(4-fluorophenyl)methyl]pentanamide (PubChem CID 142035998) has the molecular formula C49H51F4N9O3 and a molecular weight of 890.00 g/mol. Its IUPAC name is 5-(diaminomethylideneamino)-2-[[(2S)-3-(3,4-difluorophenyl)-2-[[1-[(4-fluorophenyl)methyl]-2-phenyl-3-(pyrrolidin-1-ylmethyl)indol-6-yl]carbamoylamino]propanoyl]amino]-N-[(4-fluorophenyl)methyl]pentanamide.

Molecular Properties

Compound Name5-(diaminomethylideneamino)-2-[[(2S)-3-(3,4-difluorophenyl)-2-[[1-[(4-fluorophenyl)methyl]-2-phenyl-3-(pyrrolidin-1-ylmethyl)indol-6-yl]carbamoylamino]propanoyl]amino]-N-[(4-fluorophenyl)methyl]pentanamide
PubChem CID142035998
Molecular FormulaC49H51F4N9O3
Molecular Weight890.00 g/mol
Exact Mass889.41
IUPAC Name5-(diaminomethylideneamino)-2-[[(2S)-3-(3,4-difluorophenyl)-2-[[1-[(4-fluorophenyl)methyl]-2-phenyl-3-(pyrrolidin-1-ylmethyl)indol-6-yl]carbamoylamino]propanoyl]amino]-N-[(4-fluorophenyl)methyl]pentanamide
SMILESNC(N)=NCCCC(NC(=O)[C@H](Cc1ccc(F)c(F)c1)NC(=O)Nc1ccc2c(CN3CCCC3)c(-c3ccccc3)n(Cc3ccc(F)cc3)c2c1)C(=O)NCc1ccc(F)cc1
InChIInChI=1S/C49H51F4N9O3/c50-35-15-10-31(11-16-35)28-57-46(63)42(9-6-22-56-48(54)55)59-47(64)43(26-33-14-21-40(52)41(53)25-33)60-49(65)58-37-19-20-38-39(30-61-23-4-5-24-61)45(34-7-2-1-3-8-34)62(44(38)27-37)29-32-12-17-36(51)18-13-32/h1-3,7-8,10-21,25,27,42-43H,4-6,9,22-24,26,28-30H2,(H,57,63)(H,59,64)(H4,54,55,56)(H2,58,60,65)/t42?,43-/m0/s1
InChIKeyIQQULOXTMOGMFC-ZZLFMUNJSA-N
XLogP7.10
TPSA171.90 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds18
Heavy Atoms65
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500890.00
LogP ≤ 57.10
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(diaminomethylideneamino)-2-[[(2S)-3-(3,4-difluorophenyl)-2-[[1-[(4-fluorophenyl)methyl]-2-phenyl-3-(pyrrolidin-1-ylmethyl)indol-6-yl]carbamoylamino]propanoyl]amino]-N-[(4-fluorophenyl)methyl]pentanamide?
The IUPAC name of 5-(diaminomethylideneamino)-2-[[(2S)-3-(3,4-difluorophenyl)-2-[[1-[(4-fluorophenyl)methyl]-2-phenyl-3-(pyrrolidin-1-ylmethyl)indol-6-yl]carbamoylamino]propanoyl]amino]-N-[(4-fluorophenyl)methyl]pentanamide (CID 142035998) is 5-(diaminomethylideneamino)-2-[[(2S)-3-(3,4-difluorophenyl)-2-[[1-[(4-fluorophenyl)methyl]-2-phenyl-3-(pyrrolidin-1-ylmethyl)indol-6-yl]carbamoylamino]propanoyl]amino]-N-[(4-fluorophenyl)methyl]pentanamide.
What is the SMILES notation for 5-(diaminomethylideneamino)-2-[[(2S)-3-(3,4-difluorophenyl)-2-[[1-[(4-fluorophenyl)methyl]-2-phenyl-3-(pyrrolidin-1-ylmethyl)indol-6-yl]carbamoylamino]propanoyl]amino]-N-[(4-fluorophenyl)methyl]pentanamide?
The canonical SMILES for 5-(diaminomethylideneamino)-2-[[(2S)-3-(3,4-difluorophenyl)-2-[[1-[(4-fluorophenyl)methyl]-2-phenyl-3-(pyrrolidin-1-ylmethyl)indol-6-yl]carbamoylamino]propanoyl]amino]-N-[(4-fluorophenyl)methyl]pentanamide is NC(N)=NCCCC(NC(=O)[C@H](Cc1ccc(F)c(F)c1)NC(=O)Nc1ccc2c(CN3CCCC3)c(-c3ccccc3)n(Cc3ccc(F)cc3)c2c1)C(=O)NCc1ccc(F)cc1.
What is the InChIKey of 5-(diaminomethylideneamino)-2-[[(2S)-3-(3,4-difluorophenyl)-2-[[1-[(4-fluorophenyl)methyl]-2-phenyl-3-(pyrrolidin-1-ylmethyl)indol-6-yl]carbamoylamino]propanoyl]amino]-N-[(4-fluorophenyl)methyl]pentanamide?
The InChIKey is IQQULOXTMOGMFC-ZZLFMUNJSA-N. The full InChI is InChI=1S/C49H51F4N9O3/c50-35-15-10-31(11-16-35)28-57-46(63)42(9-6-22-56-48(54)55)59-47(64)43(26-33-14-21-40(52)41(53)25-33)60-49(65)58-37-19-20-38-39(30-61-23-4-5-24-61)45(34-7-2-1-3-8-34)62(44(38)27-37)29-32-12-17-36(51)18-13-32/h1-3,7-8,10-21,25,27,42-43H,4-6,9,22-24,26,28-30H2,(H,57,63)(H,59,64)(H4,54,55,56)(H2,58,60,65)/t42?,43-/m0/s1.
What are the key properties of 5-(diaminomethylideneamino)-2-[[(2S)-3-(3,4-difluorophenyl)-2-[[1-[(4-fluorophenyl)methyl]-2-phenyl-3-(pyrrolidin-1-ylmethyl)indol-6-yl]carbamoylamino]propanoyl]amino]-N-[(4-fluorophenyl)methyl]pentanamide?
5-(diaminomethylideneamino)-2-[[(2S)-3-(3,4-difluorophenyl)-2-[[1-[(4-fluorophenyl)methyl]-2-phenyl-3-(pyrrolidin-1-ylmethyl)indol-6-yl]carbamoylamino]propanoyl]amino]-N-[(4-fluorophenyl)methyl]pentanamide has a molecular weight of 890.00 g/mol, XLogP of 7.10, 18 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(diaminomethylideneamino)-2-[[(2S)-3-(3,4-difluorophenyl)-2-[[1-[(4-fluorophenyl)methyl]-2-phenyl-3-(pyrrolidin-1-ylmethyl)indol-6-yl]carbamoylamino]propanoyl]amino]-N-[(4-fluorophenyl)methyl]pentanamide is sourced from PubChem (CID 142035998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).