(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

C46H71N15O9S2 — CID 171352042

IUPAC(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
SMILESNC(=O)CC[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)N1C[C@@H]2C[C@H]1C(=O)N[C@H](C(N)=O)CSS2
InChIInChI=1S/C46H71N15O9S2/c47-36(62)18-17-31(40(66)58-32(22-26-10-3-1-4-11-26)44(70)61-24-28-23-35(61)42(68)59-33(37(48)63)25-71-72-28)56-38(64)29(14-7-19-53-45(49)50)55-39(65)30(15-8-20-54-46(51)52)57-41(67)34-16-9-21-60(34)43(69)27-12-5-2-6-13-27/h2,5-6,12-13,26,28-35H,1,3-4,7-11,14-25H2,(H2,47,62)(H2,48,63)(H,55,65)(H,56,64)(H,57,67)(H,58,66)(H,59,68)(H4,49,50,53)(H4,51,52,54)/t28-,29+,30+,31-,32-,33-,34-,35-/m0/s1
InChIKeyNGOXUVVQCMABFO-YVJOSFEESA-N
MW1042.30 g/mol
LogP-2.09
Rot. Bonds24

About (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

(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 (PubChem CID 171352042) has the molecular formula C46H71N15O9S2 and a molecular weight of 1042.30 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID171352042
Molecular FormulaC46H71N15O9S2
Molecular Weight1042.30 g/mol
Exact Mass1041.50
IUPAC Name(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
SMILESNC(=O)CC[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)N1C[C@@H]2C[C@H]1C(=O)N[C@H](C(N)=O)CSS2
InChIInChI=1S/C46H71N15O9S2/c47-36(62)18-17-31(40(66)58-32(22-26-10-3-1-4-11-26)44(70)61-24-28-23-35(61)42(68)59-33(37(48)63)25-71-72-28)56-38(64)29(14-7-19-53-45(49)50)55-39(65)30(15-8-20-54-46(51)52)57-41(67)34-16-9-21-60(34)43(69)27-12-5-2-6-13-27/h2,5-6,12-13,26,28-35H,1,3-4,7-11,14-25H2,(H2,47,62)(H2,48,63)(H,55,65)(H,56,64)(H,57,67)(H,58,66)(H,59,68)(H4,49,50,53)(H4,51,52,54)/t28-,29+,30+,31-,32-,33-,34-,35-/m0/s1
InChIKeyNGOXUVVQCMABFO-YVJOSFEESA-N
XLogP-2.09
TPSA401.10 Ų
H-Bond Donors11
H-Bond Acceptors13
Rotatable Bonds24
Heavy Atoms72
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001042.30
LogP ≤ 5-2.09
H-Bond Donors ≤ 511
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 (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 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
(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
(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
(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
(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
5-amino-2-[[2-[[1-[2-amino-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-oxopentanoic acid
CID 18246100
(2S)-2-[[(2S)-5-amino-2-[[(2S)-1-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid
CID 175720310
(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxypropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]-3-hydroxypropanoic acid
CID 71541932
(2S)-2-[[(2R)-5-amino-2-[[(2R)-5-amino-2-[[(2R)-1-[(2R)-6-amino-2-[[(2R)-1-[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]-3-phenylpropanoic acid
CID 125032981
(2S)-5-amino-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2R)-1-[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-phenylpropanoyl]amino]-5-oxopentanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-oxopentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-oxopentanoic acid
CID 101404554
5-amino-2-[[2-[[1-(2-amino-3-sulfanylpropanoyl)pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-oxopentanoic acid
CID 18260098

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is NC(=O)CC[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)N1C[C@@H]2C[C@H]1C(=O)N[C@H](C(N)=O)CSS2.
What is the InChIKey of (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?
The InChIKey is NGOXUVVQCMABFO-YVJOSFEESA-N. The full InChI is InChI=1S/C46H71N15O9S2/c47-36(62)18-17-31(40(66)58-32(22-26-10-3-1-4-11-26)44(70)61-24-28-23-35(61)42(68)59-33(37(48)63)25-71-72-28)56-38(64)29(14-7-19-53-45(49)50)55-39(65)30(15-8-20-54-46(51)52)57-41(67)34-16-9-21-60(34)43(69)27-12-5-2-6-13-27/h2,5-6,12-13,26,28-35H,1,3-4,7-11,14-25H2,(H2,47,62)(H2,48,63)(H,55,65)(H,56,64)(H,57,67)(H,58,66)(H,59,68)(H4,49,50,53)(H4,51,52,54)/t28-,29+,30+,31-,32-,33-,34-,35-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 1042.30 g/mol, XLogP of -2.09, 24 rotatable bonds, 11 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 171352042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).