(4R,7R)-7-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-[[(2S)-1-benzoylpyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoyl]amino]-3-cyclohexylpropanoyl]amino]-6-oxo-1,2,5-dithiazocane-4-carboxamide

C48H70N14O8S2 — CID 171357176

IUPAC(4R,7R)-7-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-[[(2S)-1-benzoylpyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoyl]amino]-3-cyclohexylpropanoyl]amino]-6-oxo-1,2,5-dithiazocane-4-carboxamide
SMILESNC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@H](CC2CCCCC2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](CCCN=C(N)N)NC(=O)[C@@H](CCCN=C(N)N)NC(=O)[C@@H]2CCCN2C(=O)c2ccccc2)C(=O)N1
InChIInChI=1S/C48H70N14O8S2/c49-39(63)36-27-71-72-28-37(44(68)60-36)61-43(67)35(26-30-15-6-2-7-16-30)59-42(66)34(25-29-13-4-1-5-14-29)58-41(65)32(19-10-22-54-47(50)51)56-40(64)33(20-11-23-55-48(52)53)57-45(69)38-21-12-24-62(38)46(70)31-17-8-3-9-18-31/h1,3-5,8-9,13-14,17-18,30,32-38H,2,6-7,10-12,15-16,19-28H2,(H2,49,63)(H,56,64)(H,57,69)(H,58,65)(H,59,66)(H,60,68)(H,61,67)(H4,50,51,54)(H4,52,53,55)/t32-,33-,34+,35+,36+,37+,38+/m1/s1
InChIKeyRNCVCRVWDGZPTQ-FJFXRYBISA-N
MW1035.31 g/mol
LogP-0.60
Rot. Bonds24

About (4R,7R)-7-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-[[(2S)-1-benzoylpyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoyl]amino]-3-cyclohexylpropanoyl]amino]-6-oxo-1,2,5-dithiazocane-4-carboxamide

(4R,7R)-7-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-[[(2S)-1-benzoylpyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoyl]amino]-3-cyclohexylpropanoyl]amino]-6-oxo-1,2,5-dithiazocane-4-carboxamide (PubChem CID 171357176) has the molecular formula C48H70N14O8S2 and a molecular weight of 1035.31 g/mol. Its IUPAC name is (4R,7R)-7-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-[[(2S)-1-benzoylpyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoyl]amino]-3-cyclohexylpropanoyl]amino]-6-oxo-1,2,5-dithiazocane-4-carboxamide.

Molecular Properties

Compound Name(4R,7R)-7-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-[[(2S)-1-benzoylpyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoyl]amino]-3-cyclohexylpropanoyl]amino]-6-oxo-1,2,5-dithiazocane-4-carboxamide
PubChem CID171357176
Molecular FormulaC48H70N14O8S2
Molecular Weight1035.31 g/mol
Exact Mass1034.49
IUPAC Name(4R,7R)-7-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-[[(2S)-1-benzoylpyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoyl]amino]-3-cyclohexylpropanoyl]amino]-6-oxo-1,2,5-dithiazocane-4-carboxamide
SMILESNC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@H](CC2CCCCC2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](CCCN=C(N)N)NC(=O)[C@@H](CCCN=C(N)N)NC(=O)[C@@H]2CCCN2C(=O)c2ccccc2)C(=O)N1
InChIInChI=1S/C48H70N14O8S2/c49-39(63)36-27-71-72-28-37(44(68)60-36)61-43(67)35(26-30-15-6-2-7-16-30)59-42(66)34(25-29-13-4-1-5-14-29)58-41(65)32(19-10-22-54-47(50)51)56-40(64)33(20-11-23-55-48(52)53)57-45(69)38-21-12-24-62(38)46(70)31-17-8-3-9-18-31/h1,3-5,8-9,13-14,17-18,30,32-38H,2,6-7,10-12,15-16,19-28H2,(H2,49,63)(H,56,64)(H,57,69)(H,58,65)(H,59,66)(H,60,68)(H,61,67)(H4,50,51,54)(H4,52,53,55)/t32-,33-,34+,35+,36+,37+,38+/m1/s1
InChIKeyRNCVCRVWDGZPTQ-FJFXRYBISA-N
XLogP-0.60
TPSA366.80 Ų
H-Bond Donors11
H-Bond Acceptors12
Rotatable Bonds24
Heavy Atoms72
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001035.31
LogP ≤ 5-0.60
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze (4R,7R)-7-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-[[(2S)-1-benzoylpyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoyl]amino]-3-cyclohexylpropanoyl]amino]-6-oxo-1,2,5-dithiazocane-4-carboxamide with MolForge

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Related Compounds

(3S)-3-[[(2R)-2-[[(2R)-2-[[(2S)-1-benzoylpyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-[[(2S)-1-[[(4R,7R)-4-carbamoyl-6-oxo-1,2,5-dithiazocan-7-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
CID 171355159
(4R,7R)-7-[[(2S)-2-[[(2S)-6-amino-2-[[(2R)-2-[[(2R)-2-[[(2S)-1-benzoylpyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]hexanoyl]amino]-3-cyclohexylpropanoyl]amino]-6-oxo-1,2,5-dithiazocane-4-carboxamide
CID 171355619
(2S)-2-[[(2R)-2-[[(2R)-2-[[(2S)-1-benzoylpyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-N-[(2S)-1-[(1S,5R,8S)-5-carbamoyl-7-oxo-2,3-dithia-6,9-diazabicyclo[6.2.1]undecan-9-yl]-3-cyclohexyl-1-oxopropan-2-yl]pentanediamide
CID 171352042
(2R)-2-[[(2S)-2-[[(2R)-2-[[(2S)-1-[(2S)-6-amino-2-[[(2S)-2-(methylamino)-3-phenylpropanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-3-cyclohexylpropanoyl]amino]-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid
CID 134826482
(4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-hydroxypropanoyl]amino]-4-carboxybutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-[[(4R,7R)-4-[[(2S)-6-amino-1-[[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-4-carboxy-1-oxobutan-2-yl]amino]-1-oxohexan-2-yl]carbamoyl]-6-oxo-1,2,5-dithiazocan-7-yl]amino]-5-oxopentanoic acid
CID 102024177
(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-3-cyclohexyl-2-[[(2S)-4-methyl-2-[[(2S)-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]pentanoyl]amino]propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]butanediamide
CID 10653696
2-[[2-[[1-(2-aminoacetyl)pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid
CID 18490500
(2S)-2-[[(2S)-1-[(4R,7S,13R)-13-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-7-benzyl-6,9,12-trioxo-1,2-dithia-5,8,11-triazacyclotetradecane-4-carbonyl]pyrrolidine-2-carbonyl]amino]-N-[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]pentanediamide
CID 162648597
(2R)-1-[(2S)-2-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-3-cyclohexylpropanoyl]-N-[(2R)-1-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]pyrrolidine-2-carboxamide
CID 10395468
(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-3-cyclohexylpropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoic acid
CID 71509908
(3S)-3-amino-4-[[(2S)-1-[[(4R,7S,10S)-10-[[(2S)-1-[(2S)-2-[[(1S)-1-carboxy-2-phenylethyl]carbamoyl]pyrrolidin-1-yl]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamoyl]-7-[(4-hydroxyphenyl)methyl]-5,8-dioxo-1,2-dithia-6,9-diazacyclododec-4-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-oxobutanoic acid
CID 14756121
2-[[2-[[1-(2-amino-3-carboxypropanoyl)pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid
CID 18252350

Frequently Asked Questions

What is the IUPAC name of (4R,7R)-7-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-[[(2S)-1-benzoylpyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoyl]amino]-3-cyclohexylpropanoyl]amino]-6-oxo-1,2,5-dithiazocane-4-carboxamide?
The IUPAC name of (4R,7R)-7-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-[[(2S)-1-benzoylpyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoyl]amino]-3-cyclohexylpropanoyl]amino]-6-oxo-1,2,5-dithiazocane-4-carboxamide (CID 171357176) is (4R,7R)-7-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-[[(2S)-1-benzoylpyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoyl]amino]-3-cyclohexylpropanoyl]amino]-6-oxo-1,2,5-dithiazocane-4-carboxamide.
What is the SMILES notation for (4R,7R)-7-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-[[(2S)-1-benzoylpyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoyl]amino]-3-cyclohexylpropanoyl]amino]-6-oxo-1,2,5-dithiazocane-4-carboxamide?
The canonical SMILES for (4R,7R)-7-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-[[(2S)-1-benzoylpyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoyl]amino]-3-cyclohexylpropanoyl]amino]-6-oxo-1,2,5-dithiazocane-4-carboxamide is NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@H](CC2CCCCC2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](CCCN=C(N)N)NC(=O)[C@@H](CCCN=C(N)N)NC(=O)[C@@H]2CCCN2C(=O)c2ccccc2)C(=O)N1.
What is the InChIKey of (4R,7R)-7-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-[[(2S)-1-benzoylpyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoyl]amino]-3-cyclohexylpropanoyl]amino]-6-oxo-1,2,5-dithiazocane-4-carboxamide?
The InChIKey is RNCVCRVWDGZPTQ-FJFXRYBISA-N. The full InChI is InChI=1S/C48H70N14O8S2/c49-39(63)36-27-71-72-28-37(44(68)60-36)61-43(67)35(26-30-15-6-2-7-16-30)59-42(66)34(25-29-13-4-1-5-14-29)58-41(65)32(19-10-22-54-47(50)51)56-40(64)33(20-11-23-55-48(52)53)57-45(69)38-21-12-24-62(38)46(70)31-17-8-3-9-18-31/h1,3-5,8-9,13-14,17-18,30,32-38H,2,6-7,10-12,15-16,19-28H2,(H2,49,63)(H,56,64)(H,57,69)(H,58,65)(H,59,66)(H,60,68)(H,61,67)(H4,50,51,54)(H4,52,53,55)/t32-,33-,34+,35+,36+,37+,38+/m1/s1.
What are the key properties of (4R,7R)-7-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-[[(2S)-1-benzoylpyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoyl]amino]-3-cyclohexylpropanoyl]amino]-6-oxo-1,2,5-dithiazocane-4-carboxamide?
(4R,7R)-7-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-[[(2S)-1-benzoylpyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoyl]amino]-3-cyclohexylpropanoyl]amino]-6-oxo-1,2,5-dithiazocane-4-carboxamide has a molecular weight of 1035.31 g/mol, XLogP of -0.60, 24 rotatable bonds, 11 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,7R)-7-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-[[(2S)-1-benzoylpyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoyl]amino]-3-cyclohexylpropanoyl]amino]-6-oxo-1,2,5-dithiazocane-4-carboxamide is sourced from PubChem (CID 171357176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).