(4S)-5-[[(2S)-1-[[(2S)-3-carboxy-1-oxo-1-[[4-(trifluoromethoxy)phenyl]methylamino]propan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-[[(2S)-3-carboxy-2-[3-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]propanoylamino]propanoyl]amino]-5-oxopentanoic acid

C45H65F3N10O19 — CID 101485393

IUPAC(4S)-5-[[(2S)-1-[[(2S)-3-carboxy-1-oxo-1-[[4-(trifluoromethoxy)phenyl]methylamino]propan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-[[(2S)-3-carboxy-2-[3-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]propanoylamino]propanoyl]amino]-5-oxopentanoic acid
SMILESCC(C)[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)CCNC(=O)CN1CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC1)C(=O)N[C@@H](CC(=O)O)C(=O)NCc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C45H65F3N10O19/c1-26(2)40(44(76)53-30(19-35(63)64)41(73)50-21-27-3-5-28(6-4-27)77-45(46,47)48)54-42(74)29(7-8-34(61)62)52-43(75)31(20-36(65)66)51-32(59)9-10-49-33(60)22-55-11-13-56(23-37(67)68)15-17-58(25-39(71)72)18-16-57(14-12-55)24-38(69)70/h3-6,26,29-31,40H,7-25H2,1-2H3,(H,49,60)(H,50,73)(H,51,59)(H,52,75)(H,53,76)(H,54,74)(H,61,62)(H,63,64)(H,65,66)(H,67,68)(H,69,70)(H,71,72)/t29-,30-,31-,40-/m0/s1
InChIKeyOQEWQWQIJXVWMA-BVHNMNBQSA-N
MW1107.06 g/mol
LogP-3.41
Rot. Bonds30

About (4S)-5-[[(2S)-1-[[(2S)-3-carboxy-1-oxo-1-[[4-(trifluoromethoxy)phenyl]methylamino]propan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-[[(2S)-3-carboxy-2-[3-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]propanoylamino]propanoyl]amino]-5-oxopentanoic acid

(4S)-5-[[(2S)-1-[[(2S)-3-carboxy-1-oxo-1-[[4-(trifluoromethoxy)phenyl]methylamino]propan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-[[(2S)-3-carboxy-2-[3-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]propanoylamino]propanoyl]amino]-5-oxopentanoic acid (PubChem CID 101485393) has the molecular formula C45H65F3N10O19 and a molecular weight of 1107.06 g/mol. Its IUPAC name is (4S)-5-[[(2S)-1-[[(2S)-3-carboxy-1-oxo-1-[[4-(trifluoromethoxy)phenyl]methylamino]propan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-[[(2S)-3-carboxy-2-[3-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]propanoylamino]propanoyl]amino]-5-oxopentanoic acid.

Molecular Properties

Compound Name(4S)-5-[[(2S)-1-[[(2S)-3-carboxy-1-oxo-1-[[4-(trifluoromethoxy)phenyl]methylamino]propan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-[[(2S)-3-carboxy-2-[3-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]propanoylamino]propanoyl]amino]-5-oxopentanoic acid
PubChem CID101485393
Molecular FormulaC45H65F3N10O19
Molecular Weight1107.06 g/mol
Exact Mass1106.44
IUPAC Name(4S)-5-[[(2S)-1-[[(2S)-3-carboxy-1-oxo-1-[[4-(trifluoromethoxy)phenyl]methylamino]propan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-[[(2S)-3-carboxy-2-[3-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]propanoylamino]propanoyl]amino]-5-oxopentanoic acid
SMILESCC(C)[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)CCNC(=O)CN1CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC1)C(=O)N[C@@H](CC(=O)O)C(=O)NCc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C45H65F3N10O19/c1-26(2)40(44(76)53-30(19-35(63)64)41(73)50-21-27-3-5-28(6-4-27)77-45(46,47)48)54-42(74)29(7-8-34(61)62)52-43(75)31(20-36(65)66)51-32(59)9-10-49-33(60)22-55-11-13-56(23-37(67)68)15-17-58(25-39(71)72)18-16-57(14-12-55)24-38(69)70/h3-6,26,29-31,40H,7-25H2,1-2H3,(H,49,60)(H,50,73)(H,51,59)(H,52,75)(H,53,76)(H,54,74)(H,61,62)(H,63,64)(H,65,66)(H,67,68)(H,69,70)(H,71,72)/t29-,30-,31-,40-/m0/s1
InChIKeyOQEWQWQIJXVWMA-BVHNMNBQSA-N
XLogP-3.41
TPSA420.59 Ų
H-Bond Donors12
H-Bond Acceptors17
Rotatable Bonds30
Heavy Atoms77
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001107.06
LogP ≤ 5-3.41
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1017

Analyze (4S)-5-[[(2S)-1-[[(2S)-3-carboxy-1-oxo-1-[[4-(trifluoromethoxy)phenyl]methylamino]propan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-[[(2S)-3-carboxy-2-[3-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]propanoylamino]propanoyl]amino]-5-oxopentanoic acid with MolForge

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Related Compounds

5-[[(3S)-4-[[4-[[(2-acetamido-5-amino-5-oxopentanoyl)amino]methyl]phenyl]methylamino]-3-[[4-carboxy-4-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]butanoyl]amino]-4-oxobutyl]amino]-5-oxo-2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]pentanoic acid
CID 58991290
N-(2-methylpropyl)-2-[4-[[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]acetamide
CID 35160115
(2S)-3-methyl-2-[[4-(trifluoromethoxy)phenyl]methylamino]butanoic acid
CID 120510495
1-[2-oxo-2-[[4-(trifluoromethoxy)phenyl]methylamino]ethyl]pyrrolidine-3-carboxylic acid
CID 119904247
N-[(4-fluorophenyl)methyl]-2-[4-[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl]piperazin-1-yl]acetamide
CID 29164830
(7R)-7-[[4-[[(2-acetamido-5-amino-5-oxopentanoyl)amino]methyl]phenyl]methylcarbamoyl]-9-[[4-carboxy-4-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]butanoyl]amino]-5-oxo-2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]nonanoic acid
CID 58991293
2-[[1-carboxy-5-[[3-naphthalen-2-yl-2-[6-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]hexanoylamino]propanoyl]amino]pentyl]carbamoylamino]pentanedioic acid
CID 123263925
2-bromo-3-methyl-N-[[4-(trifluoromethoxy)phenyl]methyl]butanamide
CID 43168090
2-[[2-[3-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]propanoylamino]-6-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]hexanoyl]amino]-6-[[2-[4-(2-methylpropyl)phenyl]acetyl]amino]hexanoic acid
CID 175998877
3-(ethylamino)-2-methyl-N-[[4-(trifluoromethoxy)phenyl]methyl]propanamide
CID 62838028
(2S)-3-methyl-2-[[2-[4-(trifluoromethoxy)phenyl]acetyl]amino]butanoic acid
CID 119360442
3-[3-[4-(trifluoromethoxy)phenyl]propanoylamino]propanoic acid
CID 119177395

Frequently Asked Questions

What is the IUPAC name of (4S)-5-[[(2S)-1-[[(2S)-3-carboxy-1-oxo-1-[[4-(trifluoromethoxy)phenyl]methylamino]propan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-[[(2S)-3-carboxy-2-[3-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]propanoylamino]propanoyl]amino]-5-oxopentanoic acid?
The IUPAC name of (4S)-5-[[(2S)-1-[[(2S)-3-carboxy-1-oxo-1-[[4-(trifluoromethoxy)phenyl]methylamino]propan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-[[(2S)-3-carboxy-2-[3-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]propanoylamino]propanoyl]amino]-5-oxopentanoic acid (CID 101485393) is (4S)-5-[[(2S)-1-[[(2S)-3-carboxy-1-oxo-1-[[4-(trifluoromethoxy)phenyl]methylamino]propan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-[[(2S)-3-carboxy-2-[3-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]propanoylamino]propanoyl]amino]-5-oxopentanoic acid.
What is the SMILES notation for (4S)-5-[[(2S)-1-[[(2S)-3-carboxy-1-oxo-1-[[4-(trifluoromethoxy)phenyl]methylamino]propan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-[[(2S)-3-carboxy-2-[3-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]propanoylamino]propanoyl]amino]-5-oxopentanoic acid?
The canonical SMILES for (4S)-5-[[(2S)-1-[[(2S)-3-carboxy-1-oxo-1-[[4-(trifluoromethoxy)phenyl]methylamino]propan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-[[(2S)-3-carboxy-2-[3-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]propanoylamino]propanoyl]amino]-5-oxopentanoic acid is CC(C)[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)CCNC(=O)CN1CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC1)C(=O)N[C@@H](CC(=O)O)C(=O)NCc1ccc(OC(F)(F)F)cc1.
What is the InChIKey of (4S)-5-[[(2S)-1-[[(2S)-3-carboxy-1-oxo-1-[[4-(trifluoromethoxy)phenyl]methylamino]propan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-[[(2S)-3-carboxy-2-[3-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]propanoylamino]propanoyl]amino]-5-oxopentanoic acid?
The InChIKey is OQEWQWQIJXVWMA-BVHNMNBQSA-N. The full InChI is InChI=1S/C45H65F3N10O19/c1-26(2)40(44(76)53-30(19-35(63)64)41(73)50-21-27-3-5-28(6-4-27)77-45(46,47)48)54-42(74)29(7-8-34(61)62)52-43(75)31(20-36(65)66)51-32(59)9-10-49-33(60)22-55-11-13-56(23-37(67)68)15-17-58(25-39(71)72)18-16-57(14-12-55)24-38(69)70/h3-6,26,29-31,40H,7-25H2,1-2H3,(H,49,60)(H,50,73)(H,51,59)(H,52,75)(H,53,76)(H,54,74)(H,61,62)(H,63,64)(H,65,66)(H,67,68)(H,69,70)(H,71,72)/t29-,30-,31-,40-/m0/s1.
What are the key properties of (4S)-5-[[(2S)-1-[[(2S)-3-carboxy-1-oxo-1-[[4-(trifluoromethoxy)phenyl]methylamino]propan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-[[(2S)-3-carboxy-2-[3-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]propanoylamino]propanoyl]amino]-5-oxopentanoic acid?
(4S)-5-[[(2S)-1-[[(2S)-3-carboxy-1-oxo-1-[[4-(trifluoromethoxy)phenyl]methylamino]propan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-[[(2S)-3-carboxy-2-[3-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]propanoylamino]propanoyl]amino]-5-oxopentanoic acid has a molecular weight of 1107.06 g/mol, XLogP of -3.41, 30 rotatable bonds, 12 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-5-[[(2S)-1-[[(2S)-3-carboxy-1-oxo-1-[[4-(trifluoromethoxy)phenyl]methylamino]propan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-[[(2S)-3-carboxy-2-[3-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]propanoylamino]propanoyl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 101485393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).