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

C44H51Cl2N9O4 — CID 10819322

IUPAC(2S)-N-benzyl-5-(diaminomethylideneamino)-2-[[(2S)-2-[[1-[(2,6-dichlorophenyl)methyl]-3-(pyrrolidin-1-ylmethyl)indol-6-yl]carbamoylamino]-3-(4-methoxyphenyl)propanoyl]amino]pentanamide
SMILESCOc1ccc(C[C@H](NC(=O)Nc2ccc3c(CN4CCCC4)cn(Cc4c(Cl)cccc4Cl)c3c2)C(=O)N[C@@H](CCCN=C(N)N)C(=O)NCc2ccccc2)cc1
InChIInChI=1S/C44H51Cl2N9O4/c1-59-33-17-14-29(15-18-33)23-39(42(57)52-38(13-8-20-49-43(47)48)41(56)50-25-30-9-3-2-4-10-30)53-44(58)51-32-16-19-34-31(26-54-21-5-6-22-54)27-55(40(34)24-32)28-35-36(45)11-7-12-37(35)46/h2-4,7,9-12,14-19,24,27,38-39H,5-6,8,13,20-23,25-26,28H2,1H3,(H,50,56)(H,52,57)(H4,47,48,49)(H2,51,53,58)/t38-,39-/m0/s1
InChIKeyBCXNFSKGOXTNLM-YDAXCOIMSA-N
MW840.86 g/mol
LogP6.19
Rot. Bonds18

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

(2S)-N-benzyl-5-(diaminomethylideneamino)-2-[[(2S)-2-[[1-[(2,6-dichlorophenyl)methyl]-3-(pyrrolidin-1-ylmethyl)indol-6-yl]carbamoylamino]-3-(4-methoxyphenyl)propanoyl]amino]pentanamide (PubChem CID 10819322) has the molecular formula C44H51Cl2N9O4 and a molecular weight of 840.86 g/mol. Its IUPAC name is (2S)-N-benzyl-5-(diaminomethylideneamino)-2-[[(2S)-2-[[1-[(2,6-dichlorophenyl)methyl]-3-(pyrrolidin-1-ylmethyl)indol-6-yl]carbamoylamino]-3-(4-methoxyphenyl)propanoyl]amino]pentanamide.

Molecular Properties

Compound Name(2S)-N-benzyl-5-(diaminomethylideneamino)-2-[[(2S)-2-[[1-[(2,6-dichlorophenyl)methyl]-3-(pyrrolidin-1-ylmethyl)indol-6-yl]carbamoylamino]-3-(4-methoxyphenyl)propanoyl]amino]pentanamide
PubChem CID10819322
Molecular FormulaC44H51Cl2N9O4
Molecular Weight840.86 g/mol
Exact Mass839.34
IUPAC Name(2S)-N-benzyl-5-(diaminomethylideneamino)-2-[[(2S)-2-[[1-[(2,6-dichlorophenyl)methyl]-3-(pyrrolidin-1-ylmethyl)indol-6-yl]carbamoylamino]-3-(4-methoxyphenyl)propanoyl]amino]pentanamide
SMILESCOc1ccc(C[C@H](NC(=O)Nc2ccc3c(CN4CCCC4)cn(Cc4c(Cl)cccc4Cl)c3c2)C(=O)N[C@@H](CCCN=C(N)N)C(=O)NCc2ccccc2)cc1
InChIInChI=1S/C44H51Cl2N9O4/c1-59-33-17-14-29(15-18-33)23-39(42(57)52-38(13-8-20-49-43(47)48)41(56)50-25-30-9-3-2-4-10-30)53-44(58)51-32-16-19-34-31(26-54-21-5-6-22-54)27-55(40(34)24-32)28-35-36(45)11-7-12-37(35)46/h2-4,7,9-12,14-19,24,27,38-39H,5-6,8,13,20-23,25-26,28H2,1H3,(H,50,56)(H,52,57)(H4,47,48,49)(H2,51,53,58)/t38-,39-/m0/s1
InChIKeyBCXNFSKGOXTNLM-YDAXCOIMSA-N
XLogP6.19
TPSA181.13 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds18
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500840.86
LogP ≤ 56.19
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

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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Related Compounds

(2S)-N-benzyl-5-(diaminomethylideneamino)-2-[[(2S)-2-[[1-[(2,6-dichlorophenyl)methyl]-2-methyl-3-(pyrrolidin-1-ylmethyl)indol-6-yl]carbamoylamino]-3-(3,4-difluorophenyl)propanoyl]amino]pentanamide
CID 25022539
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
(2S)-4-amino-N-benzyl-2-[[(2S)-2-[[1-[1-(2,6-dichlorophenyl)ethyl]-3-(pyrrolidin-1-ylmethyl)indazol-6-yl]carbamoylamino]-3-(3,4-difluorophenyl)propanoyl]amino]butanamide
CID 132918935
(2S)-2-[[(2S)-2-[[(2R)-2-aminopropanoyl]amino]-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)-N-naphthalen-2-ylpentanamide
CID 54435355
2-[[(2R)-2-[(2-amino-3-phenylpropanoyl)amino]-3-phenylpropanoyl]amino]-N-[(2R)-5-(diaminomethylideneamino)-1-oxo-1-(pyridin-4-ylmethylamino)pentan-2-yl]hexanamide
CID 126498195
N-[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-4-methoxybenzamide
CID 10184880
(2S)-N-[2-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanamide
CID 131711032
(2S)-5-(diaminomethylideneamino)-2-[[(2S)-3-(4-methoxyphenyl)-2-(phenyliminocarbamoylamino)propanoyl]amino]pentanoic acid
CID 69203193
benzyl N-[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-1-(naphthalen-2-ylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]carbamate
CID 67601662
(2S)-2-amino-3-(4-methoxyphenyl)-N-[3-(pyrrolidin-1-ylmethyl)phenyl]propanamide
CID 131950206
benzyl N-[(2R)-1-[[(2R)-5-(diaminomethylideneamino)-1-[(4-methoxynaphthalen-2-yl)amino]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 133116290
(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-naphthalen-2-ylpropanoyl]amino]-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid
CID 175731663

Frequently Asked Questions

What is the IUPAC name of (2S)-N-benzyl-5-(diaminomethylideneamino)-2-[[(2S)-2-[[1-[(2,6-dichlorophenyl)methyl]-3-(pyrrolidin-1-ylmethyl)indol-6-yl]carbamoylamino]-3-(4-methoxyphenyl)propanoyl]amino]pentanamide?
The IUPAC name of (2S)-N-benzyl-5-(diaminomethylideneamino)-2-[[(2S)-2-[[1-[(2,6-dichlorophenyl)methyl]-3-(pyrrolidin-1-ylmethyl)indol-6-yl]carbamoylamino]-3-(4-methoxyphenyl)propanoyl]amino]pentanamide (CID 10819322) is (2S)-N-benzyl-5-(diaminomethylideneamino)-2-[[(2S)-2-[[1-[(2,6-dichlorophenyl)methyl]-3-(pyrrolidin-1-ylmethyl)indol-6-yl]carbamoylamino]-3-(4-methoxyphenyl)propanoyl]amino]pentanamide.
What is the SMILES notation for (2S)-N-benzyl-5-(diaminomethylideneamino)-2-[[(2S)-2-[[1-[(2,6-dichlorophenyl)methyl]-3-(pyrrolidin-1-ylmethyl)indol-6-yl]carbamoylamino]-3-(4-methoxyphenyl)propanoyl]amino]pentanamide?
The canonical SMILES for (2S)-N-benzyl-5-(diaminomethylideneamino)-2-[[(2S)-2-[[1-[(2,6-dichlorophenyl)methyl]-3-(pyrrolidin-1-ylmethyl)indol-6-yl]carbamoylamino]-3-(4-methoxyphenyl)propanoyl]amino]pentanamide is COc1ccc(C[C@H](NC(=O)Nc2ccc3c(CN4CCCC4)cn(Cc4c(Cl)cccc4Cl)c3c2)C(=O)N[C@@H](CCCN=C(N)N)C(=O)NCc2ccccc2)cc1.
What is the InChIKey of (2S)-N-benzyl-5-(diaminomethylideneamino)-2-[[(2S)-2-[[1-[(2,6-dichlorophenyl)methyl]-3-(pyrrolidin-1-ylmethyl)indol-6-yl]carbamoylamino]-3-(4-methoxyphenyl)propanoyl]amino]pentanamide?
The InChIKey is BCXNFSKGOXTNLM-YDAXCOIMSA-N. The full InChI is InChI=1S/C44H51Cl2N9O4/c1-59-33-17-14-29(15-18-33)23-39(42(57)52-38(13-8-20-49-43(47)48)41(56)50-25-30-9-3-2-4-10-30)53-44(58)51-32-16-19-34-31(26-54-21-5-6-22-54)27-55(40(34)24-32)28-35-36(45)11-7-12-37(35)46/h2-4,7,9-12,14-19,24,27,38-39H,5-6,8,13,20-23,25-26,28H2,1H3,(H,50,56)(H,52,57)(H4,47,48,49)(H2,51,53,58)/t38-,39-/m0/s1.
What are the key properties of (2S)-N-benzyl-5-(diaminomethylideneamino)-2-[[(2S)-2-[[1-[(2,6-dichlorophenyl)methyl]-3-(pyrrolidin-1-ylmethyl)indol-6-yl]carbamoylamino]-3-(4-methoxyphenyl)propanoyl]amino]pentanamide?
(2S)-N-benzyl-5-(diaminomethylideneamino)-2-[[(2S)-2-[[1-[(2,6-dichlorophenyl)methyl]-3-(pyrrolidin-1-ylmethyl)indol-6-yl]carbamoylamino]-3-(4-methoxyphenyl)propanoyl]amino]pentanamide has a molecular weight of 840.86 g/mol, XLogP of 6.19, 18 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-benzyl-5-(diaminomethylideneamino)-2-[[(2S)-2-[[1-[(2,6-dichlorophenyl)methyl]-3-(pyrrolidin-1-ylmethyl)indol-6-yl]carbamoylamino]-3-(4-methoxyphenyl)propanoyl]amino]pentanamide is sourced from PubChem (CID 10819322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).