2-[[(1S)-1-carboxy-2-[4-[[7-[4-[(2S)-2-carboxy-2-(1,3-dicarboxypropylcarbamoylamino)ethyl]anilino]-4-[3-[4-[(2S)-2-carboxy-2-(1,3-dicarboxypropylcarbamoylamino)ethyl]anilino]-3-oxopropyl]-4-[[2-[4-(3-fluoropropyl)triazol-1-yl]acetyl]amino]-7-oxoheptanoyl]amino]phenyl]ethyl]carbamoylamino]pentanedioic acid

C62H76FN13O25 — CID 122634059

IUPAC2-[[(1S)-1-carboxy-2-[4-[[7-[4-[(2S)-2-carboxy-2-(1,3-dicarboxypropylcarbamoylamino)ethyl]anilino]-4-[3-[4-[(2S)-2-carboxy-2-(1,3-dicarboxypropylcarbamoylamino)ethyl]anilino]-3-oxopropyl]-4-[[2-[4-(3-fluoropropyl)triazol-1-yl]acetyl]amino]-7-oxoheptanoyl]amino]phenyl]ethyl]carbamoylamino]pentanedioic acid
SMILESO=C(O)CCC(NC(=O)N[C@@H](Cc1ccc(NC(=O)CCC(CCC(=O)Nc2ccc(C[C@H](NC(=O)NC(CCC(=O)O)C(=O)O)C(=O)O)cc2)(CCC(=O)Nc2ccc(C[C@H](NC(=O)NC(CCC(=O)O)C(=O)O)C(=O)O)cc2)NC(=O)Cn2cc(CCCF)nn2)cc1)C(=O)O)C(=O)O
InChIInChI=1S/C62H76FN13O25/c63-27-1-2-39-31-76(75-74-39)32-49(80)73-62(24-21-46(77)64-36-9-3-33(4-10-36)28-43(56(93)94)70-59(99)67-40(53(87)88)15-18-50(81)82,25-22-47(78)65-37-11-5-34(6-12-37)29-44(57(95)96)71-60(100)68-41(54(89)90)16-19-51(83)84)26-23-48(79)66-38-13-7-35(8-14-38)30-45(58(97)98)72-61(101)69-42(55(91)92)17-20-52(85)86/h3-14,31,40-45H,1-2,15-30,32H2,(H,64,77)(H,65,78)(H,66,79)(H,73,80)(H,81,82)(H,83,84)(H,85,86)(H,87,88)(H,89,90)(H,91,92)(H,93,94)(H,95,96)(H,97,98)(H2,67,70,99)(H2,68,71,100)(H2,69,72,101)/t40?,41?,42?,43-,44-,45-,62?/m0/s1
InChIKeyALAMVTIVYQFASO-DGQSLVGCSA-N
MW1422.35 g/mol
LogP1.13
Rot. Bonds45

About 2-[[(1S)-1-carboxy-2-[4-[[7-[4-[(2S)-2-carboxy-2-(1,3-dicarboxypropylcarbamoylamino)ethyl]anilino]-4-[3-[4-[(2S)-2-carboxy-2-(1,3-dicarboxypropylcarbamoylamino)ethyl]anilino]-3-oxopropyl]-4-[[2-[4-(3-fluoropropyl)triazol-1-yl]acetyl]amino]-7-oxoheptanoyl]amino]phenyl]ethyl]carbamoylamino]pentanedioic acid

2-[[(1S)-1-carboxy-2-[4-[[7-[4-[(2S)-2-carboxy-2-(1,3-dicarboxypropylcarbamoylamino)ethyl]anilino]-4-[3-[4-[(2S)-2-carboxy-2-(1,3-dicarboxypropylcarbamoylamino)ethyl]anilino]-3-oxopropyl]-4-[[2-[4-(3-fluoropropyl)triazol-1-yl]acetyl]amino]-7-oxoheptanoyl]amino]phenyl]ethyl]carbamoylamino]pentanedioic acid (PubChem CID 122634059) has the molecular formula C62H76FN13O25 and a molecular weight of 1422.35 g/mol. Its IUPAC name is 2-[[(1S)-1-carboxy-2-[4-[[7-[4-[(2S)-2-carboxy-2-(1,3-dicarboxypropylcarbamoylamino)ethyl]anilino]-4-[3-[4-[(2S)-2-carboxy-2-(1,3-dicarboxypropylcarbamoylamino)ethyl]anilino]-3-oxopropyl]-4-[[2-[4-(3-fluoropropyl)triazol-1-yl]acetyl]amino]-7-oxoheptanoyl]amino]phenyl]ethyl]carbamoylamino]pentanedioic acid.

Molecular Properties

Compound Name2-[[(1S)-1-carboxy-2-[4-[[7-[4-[(2S)-2-carboxy-2-(1,3-dicarboxypropylcarbamoylamino)ethyl]anilino]-4-[3-[4-[(2S)-2-carboxy-2-(1,3-dicarboxypropylcarbamoylamino)ethyl]anilino]-3-oxopropyl]-4-[[2-[4-(3-fluoropropyl)triazol-1-yl]acetyl]amino]-7-oxoheptanoyl]amino]phenyl]ethyl]carbamoylamino]pentanedioic acid
PubChem CID122634059
Molecular FormulaC62H76FN13O25
Molecular Weight1422.35 g/mol
Exact Mass1421.51
IUPAC Name2-[[(1S)-1-carboxy-2-[4-[[7-[4-[(2S)-2-carboxy-2-(1,3-dicarboxypropylcarbamoylamino)ethyl]anilino]-4-[3-[4-[(2S)-2-carboxy-2-(1,3-dicarboxypropylcarbamoylamino)ethyl]anilino]-3-oxopropyl]-4-[[2-[4-(3-fluoropropyl)triazol-1-yl]acetyl]amino]-7-oxoheptanoyl]amino]phenyl]ethyl]carbamoylamino]pentanedioic acid
SMILESO=C(O)CCC(NC(=O)N[C@@H](Cc1ccc(NC(=O)CCC(CCC(=O)Nc2ccc(C[C@H](NC(=O)NC(CCC(=O)O)C(=O)O)C(=O)O)cc2)(CCC(=O)Nc2ccc(C[C@H](NC(=O)NC(CCC(=O)O)C(=O)O)C(=O)O)cc2)NC(=O)Cn2cc(CCCF)nn2)cc1)C(=O)O)C(=O)O
InChIInChI=1S/C62H76FN13O25/c63-27-1-2-39-31-76(75-74-39)32-49(80)73-62(24-21-46(77)64-36-9-3-33(4-10-36)28-43(56(93)94)70-59(99)67-40(53(87)88)15-18-50(81)82,25-22-47(78)65-37-11-5-34(6-12-37)29-44(57(95)96)71-60(100)68-41(54(89)90)16-19-51(83)84)26-23-48(79)66-38-13-7-35(8-14-38)30-45(58(97)98)72-61(101)69-42(55(91)92)17-20-52(85)86/h3-14,31,40-45H,1-2,15-30,32H2,(H,64,77)(H,65,78)(H,66,79)(H,73,80)(H,81,82)(H,83,84)(H,85,86)(H,87,88)(H,89,90)(H,91,92)(H,93,94)(H,95,96)(H,97,98)(H2,67,70,99)(H2,68,71,100)(H2,69,72,101)/t40?,41?,42?,43-,44-,45-,62?/m0/s1
InChIKeyALAMVTIVYQFASO-DGQSLVGCSA-N
XLogP1.13
TPSA606.20 Ų
H-Bond Donors19
H-Bond Acceptors19
Rotatable Bonds45
Heavy Atoms101
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001422.35
LogP ≤ 51.13
H-Bond Donors ≤ 519
H-Bond Acceptors ≤ 1019

Analyze 2-[[(1S)-1-carboxy-2-[4-[[7-[4-[(2S)-2-carboxy-2-(1,3-dicarboxypropylcarbamoylamino)ethyl]anilino]-4-[3-[4-[(2S)-2-carboxy-2-(1,3-dicarboxypropylcarbamoylamino)ethyl]anilino]-3-oxopropyl]-4-[[2-[4-(3-fluoropropyl)triazol-1-yl]acetyl]amino]-7-oxoheptanoyl]amino]phenyl]ethyl]carbamoylamino]pentanedioic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[(1S)-1-carboxy-2-[4-[[7-[4-[(2S)-2-carboxy-2-(1,3-dicarboxypropylcarbamoylamino)ethyl]anilino]-4-[3-[4-[(2S)-2-carboxy-2-(1,3-dicarboxypropylcarbamoylamino)ethyl]anilino]-3-oxopropyl]-4-[[2-[4-(3-fluoropropyl)triazol-1-yl]acetyl]amino]-7-oxoheptanoyl]amino]phenyl]ethyl]carbamoylamino]pentanedioic acid?
The IUPAC name of 2-[[(1S)-1-carboxy-2-[4-[[7-[4-[(2S)-2-carboxy-2-(1,3-dicarboxypropylcarbamoylamino)ethyl]anilino]-4-[3-[4-[(2S)-2-carboxy-2-(1,3-dicarboxypropylcarbamoylamino)ethyl]anilino]-3-oxopropyl]-4-[[2-[4-(3-fluoropropyl)triazol-1-yl]acetyl]amino]-7-oxoheptanoyl]amino]phenyl]ethyl]carbamoylamino]pentanedioic acid (CID 122634059) is 2-[[(1S)-1-carboxy-2-[4-[[7-[4-[(2S)-2-carboxy-2-(1,3-dicarboxypropylcarbamoylamino)ethyl]anilino]-4-[3-[4-[(2S)-2-carboxy-2-(1,3-dicarboxypropylcarbamoylamino)ethyl]anilino]-3-oxopropyl]-4-[[2-[4-(3-fluoropropyl)triazol-1-yl]acetyl]amino]-7-oxoheptanoyl]amino]phenyl]ethyl]carbamoylamino]pentanedioic acid.
What is the SMILES notation for 2-[[(1S)-1-carboxy-2-[4-[[7-[4-[(2S)-2-carboxy-2-(1,3-dicarboxypropylcarbamoylamino)ethyl]anilino]-4-[3-[4-[(2S)-2-carboxy-2-(1,3-dicarboxypropylcarbamoylamino)ethyl]anilino]-3-oxopropyl]-4-[[2-[4-(3-fluoropropyl)triazol-1-yl]acetyl]amino]-7-oxoheptanoyl]amino]phenyl]ethyl]carbamoylamino]pentanedioic acid?
The canonical SMILES for 2-[[(1S)-1-carboxy-2-[4-[[7-[4-[(2S)-2-carboxy-2-(1,3-dicarboxypropylcarbamoylamino)ethyl]anilino]-4-[3-[4-[(2S)-2-carboxy-2-(1,3-dicarboxypropylcarbamoylamino)ethyl]anilino]-3-oxopropyl]-4-[[2-[4-(3-fluoropropyl)triazol-1-yl]acetyl]amino]-7-oxoheptanoyl]amino]phenyl]ethyl]carbamoylamino]pentanedioic acid is O=C(O)CCC(NC(=O)N[C@@H](Cc1ccc(NC(=O)CCC(CCC(=O)Nc2ccc(C[C@H](NC(=O)NC(CCC(=O)O)C(=O)O)C(=O)O)cc2)(CCC(=O)Nc2ccc(C[C@H](NC(=O)NC(CCC(=O)O)C(=O)O)C(=O)O)cc2)NC(=O)Cn2cc(CCCF)nn2)cc1)C(=O)O)C(=O)O.
What is the InChIKey of 2-[[(1S)-1-carboxy-2-[4-[[7-[4-[(2S)-2-carboxy-2-(1,3-dicarboxypropylcarbamoylamino)ethyl]anilino]-4-[3-[4-[(2S)-2-carboxy-2-(1,3-dicarboxypropylcarbamoylamino)ethyl]anilino]-3-oxopropyl]-4-[[2-[4-(3-fluoropropyl)triazol-1-yl]acetyl]amino]-7-oxoheptanoyl]amino]phenyl]ethyl]carbamoylamino]pentanedioic acid?
The InChIKey is ALAMVTIVYQFASO-DGQSLVGCSA-N. The full InChI is InChI=1S/C62H76FN13O25/c63-27-1-2-39-31-76(75-74-39)32-49(80)73-62(24-21-46(77)64-36-9-3-33(4-10-36)28-43(56(93)94)70-59(99)67-40(53(87)88)15-18-50(81)82,25-22-47(78)65-37-11-5-34(6-12-37)29-44(57(95)96)71-60(100)68-41(54(89)90)16-19-51(83)84)26-23-48(79)66-38-13-7-35(8-14-38)30-45(58(97)98)72-61(101)69-42(55(91)92)17-20-52(85)86/h3-14,31,40-45H,1-2,15-30,32H2,(H,64,77)(H,65,78)(H,66,79)(H,73,80)(H,81,82)(H,83,84)(H,85,86)(H,87,88)(H,89,90)(H,91,92)(H,93,94)(H,95,96)(H,97,98)(H2,67,70,99)(H2,68,71,100)(H2,69,72,101)/t40?,41?,42?,43-,44-,45-,62?/m0/s1.
What are the key properties of 2-[[(1S)-1-carboxy-2-[4-[[7-[4-[(2S)-2-carboxy-2-(1,3-dicarboxypropylcarbamoylamino)ethyl]anilino]-4-[3-[4-[(2S)-2-carboxy-2-(1,3-dicarboxypropylcarbamoylamino)ethyl]anilino]-3-oxopropyl]-4-[[2-[4-(3-fluoropropyl)triazol-1-yl]acetyl]amino]-7-oxoheptanoyl]amino]phenyl]ethyl]carbamoylamino]pentanedioic acid?
2-[[(1S)-1-carboxy-2-[4-[[7-[4-[(2S)-2-carboxy-2-(1,3-dicarboxypropylcarbamoylamino)ethyl]anilino]-4-[3-[4-[(2S)-2-carboxy-2-(1,3-dicarboxypropylcarbamoylamino)ethyl]anilino]-3-oxopropyl]-4-[[2-[4-(3-fluoropropyl)triazol-1-yl]acetyl]amino]-7-oxoheptanoyl]amino]phenyl]ethyl]carbamoylamino]pentanedioic acid has a molecular weight of 1422.35 g/mol, XLogP of 1.13, 45 rotatable bonds, 19 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1S)-1-carboxy-2-[4-[[7-[4-[(2S)-2-carboxy-2-(1,3-dicarboxypropylcarbamoylamino)ethyl]anilino]-4-[3-[4-[(2S)-2-carboxy-2-(1,3-dicarboxypropylcarbamoylamino)ethyl]anilino]-3-oxopropyl]-4-[[2-[4-(3-fluoropropyl)triazol-1-yl]acetyl]amino]-7-oxoheptanoyl]amino]phenyl]ethyl]carbamoylamino]pentanedioic acid is sourced from PubChem (CID 122634059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).