(2R)-2-[[(1R)-5-[5-[[4-[3-[(2-amino-2-oxoethyl)amino]-2-[(2-amino-2-oxoethyl)-[2-[(2-amino-2-oxoethyl)-[2-[(2-amino-2-oxoethyl)amino]ethyl]amino]ethyl]amino]propyl]phenyl]carbamothioylamino]pentanoyl-[(4-bromophenyl)methyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid

C46H70BrN13O12S — CID 130470578

IUPAC(2R)-2-[[(1R)-5-[5-[[4-[3-[(2-amino-2-oxoethyl)amino]-2-[(2-amino-2-oxoethyl)-[2-[(2-amino-2-oxoethyl)-[2-[(2-amino-2-oxoethyl)amino]ethyl]amino]ethyl]amino]propyl]phenyl]carbamothioylamino]pentanoyl-[(4-bromophenyl)methyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid
SMILESNC(=O)CNCCN(CCN(CC(N)=O)C(CNCC(N)=O)Cc1ccc(NC(=S)NCCCCC(=O)N(CCCC[C@@H](NC(=O)N[C@H](CCC(=O)O)C(=O)O)C(=O)O)Cc2ccc(Br)cc2)cc1)CC(N)=O
InChIInChI=1S/C46H70BrN13O12S/c47-32-11-7-31(8-12-32)27-60(19-4-2-5-35(43(68)69)56-45(72)57-36(44(70)71)15-16-42(66)67)41(65)6-1-3-17-54-46(73)55-33-13-9-30(10-14-33)23-34(24-53-26-38(49)62)59(29-40(51)64)22-21-58(28-39(50)63)20-18-52-25-37(48)61/h7-14,34-36,52-53H,1-6,15-29H2,(H2,48,61)(H2,49,62)(H2,50,63)(H2,51,64)(H,66,67)(H,68,69)(H,70,71)(H2,54,55,73)(H2,56,57,72)/t34?,35-,36-/m1/s1
InChIKeyKHDVDVPZXAGAAB-CPHKJRAMSA-N
MW1109.12 g/mol
LogP-1.19
Rot. Bonds39

About (2R)-2-[[(1R)-5-[5-[[4-[3-[(2-amino-2-oxoethyl)amino]-2-[(2-amino-2-oxoethyl)-[2-[(2-amino-2-oxoethyl)-[2-[(2-amino-2-oxoethyl)amino]ethyl]amino]ethyl]amino]propyl]phenyl]carbamothioylamino]pentanoyl-[(4-bromophenyl)methyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid

(2R)-2-[[(1R)-5-[5-[[4-[3-[(2-amino-2-oxoethyl)amino]-2-[(2-amino-2-oxoethyl)-[2-[(2-amino-2-oxoethyl)-[2-[(2-amino-2-oxoethyl)amino]ethyl]amino]ethyl]amino]propyl]phenyl]carbamothioylamino]pentanoyl-[(4-bromophenyl)methyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid (PubChem CID 130470578) has the molecular formula C46H70BrN13O12S and a molecular weight of 1109.12 g/mol. Its IUPAC name is (2R)-2-[[(1R)-5-[5-[[4-[3-[(2-amino-2-oxoethyl)amino]-2-[(2-amino-2-oxoethyl)-[2-[(2-amino-2-oxoethyl)-[2-[(2-amino-2-oxoethyl)amino]ethyl]amino]ethyl]amino]propyl]phenyl]carbamothioylamino]pentanoyl-[(4-bromophenyl)methyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid.

Molecular Properties

Compound Name(2R)-2-[[(1R)-5-[5-[[4-[3-[(2-amino-2-oxoethyl)amino]-2-[(2-amino-2-oxoethyl)-[2-[(2-amino-2-oxoethyl)-[2-[(2-amino-2-oxoethyl)amino]ethyl]amino]ethyl]amino]propyl]phenyl]carbamothioylamino]pentanoyl-[(4-bromophenyl)methyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid
PubChem CID130470578
Molecular FormulaC46H70BrN13O12S
Molecular Weight1109.12 g/mol
Exact Mass1107.42
IUPAC Name(2R)-2-[[(1R)-5-[5-[[4-[3-[(2-amino-2-oxoethyl)amino]-2-[(2-amino-2-oxoethyl)-[2-[(2-amino-2-oxoethyl)-[2-[(2-amino-2-oxoethyl)amino]ethyl]amino]ethyl]amino]propyl]phenyl]carbamothioylamino]pentanoyl-[(4-bromophenyl)methyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid
SMILESNC(=O)CNCCN(CCN(CC(N)=O)C(CNCC(N)=O)Cc1ccc(NC(=S)NCCCCC(=O)N(CCCC[C@@H](NC(=O)N[C@H](CCC(=O)O)C(=O)O)C(=O)O)Cc2ccc(Br)cc2)cc1)CC(N)=O
InChIInChI=1S/C46H70BrN13O12S/c47-32-11-7-31(8-12-32)27-60(19-4-2-5-35(43(68)69)56-45(72)57-36(44(70)71)15-16-42(66)67)41(65)6-1-3-17-54-46(73)55-33-13-9-30(10-14-33)23-34(24-53-26-38(49)62)59(29-40(51)64)22-21-58(28-39(50)63)20-18-52-25-37(48)61/h7-14,34-36,52-53H,1-6,15-29H2,(H2,48,61)(H2,49,62)(H2,50,63)(H2,51,64)(H,66,67)(H,68,69)(H,70,71)(H2,54,55,73)(H2,56,57,72)/t34?,35-,36-/m1/s1
InChIKeyKHDVDVPZXAGAAB-CPHKJRAMSA-N
XLogP-1.19
TPSA400.30 Ų
H-Bond Donors13
H-Bond Acceptors14
Rotatable Bonds39
Heavy Atoms73
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001109.12
LogP ≤ 5-1.19
H-Bond Donors ≤ 513
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze (2R)-2-[[(1R)-5-[5-[[4-[3-[(2-amino-2-oxoethyl)amino]-2-[(2-amino-2-oxoethyl)-[2-[(2-amino-2-oxoethyl)-[2-[(2-amino-2-oxoethyl)amino]ethyl]amino]ethyl]amino]propyl]phenyl]carbamothioylamino]pentanoyl-[(4-bromophenyl)methyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid with MolForge

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Related Compounds

(2R)-2-[[(1R)-5-[[4-[[[4-[3-[(2-amino-2-oxoethyl)amino]-2-[(2-amino-2-oxoethyl)-[2-[(2-amino-2-oxoethyl)-[2-[(2-amino-2-oxoethyl)amino]ethyl]amino]ethyl]amino]propyl]phenyl]carbamothioylamino]methyl]cyclohexanecarbonyl]-[(4-iodophenyl)methyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid
CID 130470772
4-[[5-[(4-bromophenyl)methyl-[5-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]pentanoyl]amino]-1-carboxypentyl]carbamoylamino]-5-oxohexanoic acid
CID 167683886
2-[[5-[(4-bromophenyl)methyl-[5-[[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododecene-2-carbonyl]amino]pentanoyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid
CID 170288335
(2S)-2-[[(1S)-5-[(4-bromophenyl)methyl-[5-[[4-[[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]methyl]benzoyl]amino]pentanoyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid
CID 177267450
2-[4,7-bis(carboxymethyl)-10-(2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;2-[[5-[(4-bromophenyl)methyl-[6-(methylamino)hexanoyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid
CID 176683474
(2R)-2-[[(1R)-1-carboxy-5-[[4-[[5-[[2-[2-(carboxymethylamino)ethyl-[2-[carboxymethyl-[2-(carboxymethylamino)ethyl]amino]ethyl]amino]acetyl]amino]pentanoylamino]methyl]benzoyl]-[(4-iodophenyl)methyl]amino]pentyl]carbamoylamino]pentanedioic acid
CID 130470776
(2S)-6-[[(2S)-2-[6-[[4-[2-amino-3-(ethylamino)propyl]phenyl]carbamothioylamino]hexanoylamino]-4-carboxybutanoyl]amino]-2-(carboxymethylcarbamoylamino)hexanoic acid
CID 138741147
2-[[(1R)-1-carboxy-5-[[4-[[[4-carboxy-4-[2-(carboxymethylamino)ethyl-[2-[carboxymethyl-[2-(carboxymethylamino)ethyl]amino]ethyl]amino]butanoyl]amino]methyl]benzoyl]-[(4-iodophenyl)methyl]amino]pentyl]carbamoylamino]pentanedioic acid
CID 145374588
2-[[5-[(4-bromophenyl)methyl-[7-oxo-8-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]octanoyl]amino]-1-carboxypentyl]carbamoylamino]-5-oxohexanoic acid
CID 158985010
(2S)-2-[[(1S)-5-[(4-bromophenyl)methyl-[5-[[3-iodo-5-[2-[[2-[4,7,10-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]ethylcarbamoyl]benzoyl]amino]pentanoyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid
CID 155757809
2-[[2-[[2-[[4-[3-(carboxymethylamino)-2-[carboxymethyl-[2-[carboxymethyl-[2-(carboxymethylamino)ethyl]amino]ethyl]amino]propyl]benzoyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
CID 175622392
6-[[2-[6-[[4-(2-aminopropyl)phenyl]carbamothioylamino]hexanoylamino]-4-carboxybutanoyl]amino]-2-(carbamoylamino)hexanoic acid
CID 123803374

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[(1R)-5-[5-[[4-[3-[(2-amino-2-oxoethyl)amino]-2-[(2-amino-2-oxoethyl)-[2-[(2-amino-2-oxoethyl)-[2-[(2-amino-2-oxoethyl)amino]ethyl]amino]ethyl]amino]propyl]phenyl]carbamothioylamino]pentanoyl-[(4-bromophenyl)methyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid?
The IUPAC name of (2R)-2-[[(1R)-5-[5-[[4-[3-[(2-amino-2-oxoethyl)amino]-2-[(2-amino-2-oxoethyl)-[2-[(2-amino-2-oxoethyl)-[2-[(2-amino-2-oxoethyl)amino]ethyl]amino]ethyl]amino]propyl]phenyl]carbamothioylamino]pentanoyl-[(4-bromophenyl)methyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid (CID 130470578) is (2R)-2-[[(1R)-5-[5-[[4-[3-[(2-amino-2-oxoethyl)amino]-2-[(2-amino-2-oxoethyl)-[2-[(2-amino-2-oxoethyl)-[2-[(2-amino-2-oxoethyl)amino]ethyl]amino]ethyl]amino]propyl]phenyl]carbamothioylamino]pentanoyl-[(4-bromophenyl)methyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid.
What is the SMILES notation for (2R)-2-[[(1R)-5-[5-[[4-[3-[(2-amino-2-oxoethyl)amino]-2-[(2-amino-2-oxoethyl)-[2-[(2-amino-2-oxoethyl)-[2-[(2-amino-2-oxoethyl)amino]ethyl]amino]ethyl]amino]propyl]phenyl]carbamothioylamino]pentanoyl-[(4-bromophenyl)methyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid?
The canonical SMILES for (2R)-2-[[(1R)-5-[5-[[4-[3-[(2-amino-2-oxoethyl)amino]-2-[(2-amino-2-oxoethyl)-[2-[(2-amino-2-oxoethyl)-[2-[(2-amino-2-oxoethyl)amino]ethyl]amino]ethyl]amino]propyl]phenyl]carbamothioylamino]pentanoyl-[(4-bromophenyl)methyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid is NC(=O)CNCCN(CCN(CC(N)=O)C(CNCC(N)=O)Cc1ccc(NC(=S)NCCCCC(=O)N(CCCC[C@@H](NC(=O)N[C@H](CCC(=O)O)C(=O)O)C(=O)O)Cc2ccc(Br)cc2)cc1)CC(N)=O.
What is the InChIKey of (2R)-2-[[(1R)-5-[5-[[4-[3-[(2-amino-2-oxoethyl)amino]-2-[(2-amino-2-oxoethyl)-[2-[(2-amino-2-oxoethyl)-[2-[(2-amino-2-oxoethyl)amino]ethyl]amino]ethyl]amino]propyl]phenyl]carbamothioylamino]pentanoyl-[(4-bromophenyl)methyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid?
The InChIKey is KHDVDVPZXAGAAB-CPHKJRAMSA-N. The full InChI is InChI=1S/C46H70BrN13O12S/c47-32-11-7-31(8-12-32)27-60(19-4-2-5-35(43(68)69)56-45(72)57-36(44(70)71)15-16-42(66)67)41(65)6-1-3-17-54-46(73)55-33-13-9-30(10-14-33)23-34(24-53-26-38(49)62)59(29-40(51)64)22-21-58(28-39(50)63)20-18-52-25-37(48)61/h7-14,34-36,52-53H,1-6,15-29H2,(H2,48,61)(H2,49,62)(H2,50,63)(H2,51,64)(H,66,67)(H,68,69)(H,70,71)(H2,54,55,73)(H2,56,57,72)/t34?,35-,36-/m1/s1.
What are the key properties of (2R)-2-[[(1R)-5-[5-[[4-[3-[(2-amino-2-oxoethyl)amino]-2-[(2-amino-2-oxoethyl)-[2-[(2-amino-2-oxoethyl)-[2-[(2-amino-2-oxoethyl)amino]ethyl]amino]ethyl]amino]propyl]phenyl]carbamothioylamino]pentanoyl-[(4-bromophenyl)methyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid?
(2R)-2-[[(1R)-5-[5-[[4-[3-[(2-amino-2-oxoethyl)amino]-2-[(2-amino-2-oxoethyl)-[2-[(2-amino-2-oxoethyl)-[2-[(2-amino-2-oxoethyl)amino]ethyl]amino]ethyl]amino]propyl]phenyl]carbamothioylamino]pentanoyl-[(4-bromophenyl)methyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid has a molecular weight of 1109.12 g/mol, XLogP of -1.19, 39 rotatable bonds, 13 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[(1R)-5-[5-[[4-[3-[(2-amino-2-oxoethyl)amino]-2-[(2-amino-2-oxoethyl)-[2-[(2-amino-2-oxoethyl)-[2-[(2-amino-2-oxoethyl)amino]ethyl]amino]ethyl]amino]propyl]phenyl]carbamothioylamino]pentanoyl-[(4-bromophenyl)methyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid is sourced from PubChem (CID 130470578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).