(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

C45H73N15O8S2 — CID 171355619

IUPAC(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
SMILESNCCCC[C@H](NC(=O)[C@@H](CCCN=C(N)N)NC(=O)[C@@H](CCCN=C(N)N)NC(=O)[C@@H]1CCCN1C(=O)c1ccccc1)C(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@H]1CSSC[C@@H](C(N)=O)NC1=O
InChIInChI=1S/C45H73N15O8S2/c46-20-8-7-16-29(39(64)57-32(24-27-12-3-1-4-13-27)40(65)59-34-26-70-69-25-33(36(47)61)58-41(34)66)54-37(62)30(17-9-21-52-44(48)49)55-38(63)31(18-10-22-53-45(50)51)56-42(67)35-19-11-23-60(35)43(68)28-14-5-2-6-15-28/h2,5-6,14-15,27,29-35H,1,3-4,7-13,16-26,46H2,(H2,47,61)(H,54,62)(H,55,63)(H,56,67)(H,57,64)(H,58,66)(H,59,65)(H4,48,49,52)(H4,50,51,53)/t29-,30+,31+,32-,33-,34-,35-/m0/s1
InChIKeyUKOLDIVDKBUTDM-XNWFEFSCSA-N
MW1016.31 g/mol
LogP-1.71
Rot. Bonds26

About (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

(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 (PubChem CID 171355619) has the molecular formula C45H73N15O8S2 and a molecular weight of 1016.31 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID171355619
Molecular FormulaC45H73N15O8S2
Molecular Weight1016.31 g/mol
Exact Mass1015.52
IUPAC Name(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
SMILESNCCCC[C@H](NC(=O)[C@@H](CCCN=C(N)N)NC(=O)[C@@H](CCCN=C(N)N)NC(=O)[C@@H]1CCCN1C(=O)c1ccccc1)C(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@H]1CSSC[C@@H](C(N)=O)NC1=O
InChIInChI=1S/C45H73N15O8S2/c46-20-8-7-16-29(39(64)57-32(24-27-12-3-1-4-13-27)40(65)59-34-26-70-69-25-33(36(47)61)58-41(34)66)54-37(62)30(17-9-21-52-44(48)49)55-38(63)31(18-10-22-53-45(50)51)56-42(67)35-19-11-23-60(35)43(68)28-14-5-2-6-15-28/h2,5-6,14-15,27,29-35H,1,3-4,7-13,16-26,46H2,(H2,47,61)(H,54,62)(H,55,63)(H,56,67)(H,57,64)(H,58,66)(H,59,65)(H4,48,49,52)(H4,50,51,53)/t29-,30+,31+,32-,33-,34-,35-/m0/s1
InChIKeyUKOLDIVDKBUTDM-XNWFEFSCSA-N
XLogP-1.71
TPSA392.82 Ų
H-Bond Donors12
H-Bond Acceptors13
Rotatable Bonds26
Heavy Atoms70
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001016.31
LogP ≤ 5-1.71
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1013

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)-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 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)-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
(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)-N-[(2S)-1-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-1-[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carboxamide
CID 170995100
(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-(1H-indol-3-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid
CID 10328378
(2S)-N-[(2S)-1-[(2S)-2-[[(4R,7S,10S,13R)-4-[[(2S)-6-amino-1-oxo-1-[[2-oxo-2-[(2S)-2-[[(2R)-1-oxo-1-(2-phenylethylamino)hexan-2-yl]carbamoyl]pyrrolidin-1-yl]ethyl]amino]hexan-2-yl]carbamoyl]-7-(hydroxymethyl)-10-(2-methylpropyl)-6,9,12-trioxo-1,2-dithia-5,8,11-triazacyclotetradec-13-yl]carbamoyl]pyrrolidin-1-yl]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-(methylamino)hexanediamide
CID 129049199
(2S)-N-[(2S)-1-[[(4R,7R)-4-carbamoyl-6-oxo-1,2,5-dithiazocan-7-yl]amino]-3-naphthalen-1-yl-1-oxopropan-2-yl]-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(4R,7R)-7-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-6-oxo-1,2,5-dithiazocane-4-carbonyl]amino]pentanoyl]amino]pentanoyl]amino]pentanediamide
CID 171351477
(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
2-[[6-amino-2-[[1-[2-amino-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]hexanoyl]amino]-3-sulfanylpropanoic acid
CID 18246295
(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is NCCCC[C@H](NC(=O)[C@@H](CCCN=C(N)N)NC(=O)[C@@H](CCCN=C(N)N)NC(=O)[C@@H]1CCCN1C(=O)c1ccccc1)C(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@H]1CSSC[C@@H](C(N)=O)NC1=O.
What is the InChIKey of (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?
The InChIKey is UKOLDIVDKBUTDM-XNWFEFSCSA-N. The full InChI is InChI=1S/C45H73N15O8S2/c46-20-8-7-16-29(39(64)57-32(24-27-12-3-1-4-13-27)40(65)59-34-26-70-69-25-33(36(47)61)58-41(34)66)54-37(62)30(17-9-21-52-44(48)49)55-38(63)31(18-10-22-53-45(50)51)56-42(67)35-19-11-23-60(35)43(68)28-14-5-2-6-15-28/h2,5-6,14-15,27,29-35H,1,3-4,7-13,16-26,46H2,(H2,47,61)(H,54,62)(H,55,63)(H,56,67)(H,57,64)(H,58,66)(H,59,65)(H4,48,49,52)(H4,50,51,53)/t29-,30+,31+,32-,33-,34-,35-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 1016.31 g/mol, XLogP of -1.71, 26 rotatable bonds, 12 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 171355619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).