2-[4-[2-[[(5R)-5-amino-6-[3-[3-[(1S)-2-[[(2R)-5-[[amino-(ethylcarbamoylamino)methylidene]amino]-1-[(2,6-difluoro-4-hydroxyphenyl)methylamino]-1-oxopentan-2-yl]amino]-1-(1,3-dihydroisoindol-2-yl)-2-oxoethyl]anilino]propylamino]-6-oxohexyl]amino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid

C57H83F2N15O12 — CID 176814246

IUPAC2-[4-[2-[[(5R)-5-amino-6-[3-[3-[(1S)-2-[[(2R)-5-[[amino-(ethylcarbamoylamino)methylidene]amino]-1-[(2,6-difluoro-4-hydroxyphenyl)methylamino]-1-oxopentan-2-yl]amino]-1-(1,3-dihydroisoindol-2-yl)-2-oxoethyl]anilino]propylamino]-6-oxohexyl]amino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
SMILESCCNC(=O)N/C(N)=N/CCC[C@@H](NC(=O)[C@H](c1cccc(NCCCNC(=O)[C@H](N)CCCCNC(=O)CN2CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC2)c1)N1Cc2ccccc2C1)C(=O)NCc1c(F)cc(O)cc1F
InChIInChI=1S/C57H83F2N15O12/c1-2-62-57(86)69-56(61)66-17-8-15-47(54(84)67-31-43-44(58)29-42(75)30-45(43)59)68-55(85)52(74-32-39-10-3-4-11-40(39)33-74)38-12-7-13-41(28-38)63-18-9-19-65-53(83)46(60)14-5-6-16-64-48(76)34-70-20-22-71(35-49(77)78)24-26-73(37-51(81)82)27-25-72(23-21-70)36-50(79)80/h3-4,7,10-13,28-30,46-47,52,63,75H,2,5-6,8-9,14-27,31-37,60H2,1H3,(H,64,76)(H,65,83)(H,67,84)(H,68,85)(H,77,78)(H,79,80)(H,81,82)(H4,61,62,66,69,86)/t46-,47-,52+/m1/s1
InChIKeyIJXVAOZIFLFZMS-LINZLKDOSA-N
MW1208.38 g/mol
LogP-0.05
Rot. Bonds31

About 2-[4-[2-[[(5R)-5-amino-6-[3-[3-[(1S)-2-[[(2R)-5-[[amino-(ethylcarbamoylamino)methylidene]amino]-1-[(2,6-difluoro-4-hydroxyphenyl)methylamino]-1-oxopentan-2-yl]amino]-1-(1,3-dihydroisoindol-2-yl)-2-oxoethyl]anilino]propylamino]-6-oxohexyl]amino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid

2-[4-[2-[[(5R)-5-amino-6-[3-[3-[(1S)-2-[[(2R)-5-[[amino-(ethylcarbamoylamino)methylidene]amino]-1-[(2,6-difluoro-4-hydroxyphenyl)methylamino]-1-oxopentan-2-yl]amino]-1-(1,3-dihydroisoindol-2-yl)-2-oxoethyl]anilino]propylamino]-6-oxohexyl]amino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid (PubChem CID 176814246) has the molecular formula C57H83F2N15O12 and a molecular weight of 1208.38 g/mol. Its IUPAC name is 2-[4-[2-[[(5R)-5-amino-6-[3-[3-[(1S)-2-[[(2R)-5-[[amino-(ethylcarbamoylamino)methylidene]amino]-1-[(2,6-difluoro-4-hydroxyphenyl)methylamino]-1-oxopentan-2-yl]amino]-1-(1,3-dihydroisoindol-2-yl)-2-oxoethyl]anilino]propylamino]-6-oxohexyl]amino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[2-[[(5R)-5-amino-6-[3-[3-[(1S)-2-[[(2R)-5-[[amino-(ethylcarbamoylamino)methylidene]amino]-1-[(2,6-difluoro-4-hydroxyphenyl)methylamino]-1-oxopentan-2-yl]amino]-1-(1,3-dihydroisoindol-2-yl)-2-oxoethyl]anilino]propylamino]-6-oxohexyl]amino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
PubChem CID176814246
Molecular FormulaC57H83F2N15O12
Molecular Weight1208.38 g/mol
Exact Mass1207.63
IUPAC Name2-[4-[2-[[(5R)-5-amino-6-[3-[3-[(1S)-2-[[(2R)-5-[[amino-(ethylcarbamoylamino)methylidene]amino]-1-[(2,6-difluoro-4-hydroxyphenyl)methylamino]-1-oxopentan-2-yl]amino]-1-(1,3-dihydroisoindol-2-yl)-2-oxoethyl]anilino]propylamino]-6-oxohexyl]amino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
SMILESCCNC(=O)N/C(N)=N/CCC[C@@H](NC(=O)[C@H](c1cccc(NCCCNC(=O)[C@H](N)CCCCNC(=O)CN2CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC2)c1)N1Cc2ccccc2C1)C(=O)NCc1c(F)cc(O)cc1F
InChIInChI=1S/C57H83F2N15O12/c1-2-62-57(86)69-56(61)66-17-8-15-47(54(84)67-31-43-44(58)29-42(75)30-45(43)59)68-55(85)52(74-32-39-10-3-4-11-40(39)33-74)38-12-7-13-41(28-38)63-18-9-19-65-53(83)46(60)14-5-6-16-64-48(76)34-70-20-22-71(35-49(77)78)24-26-73(37-51(81)82)27-25-72(23-21-70)36-50(79)80/h3-4,7,10-13,28-30,46-47,52,63,75H,2,5-6,8-9,14-27,31-37,60H2,1H3,(H,64,76)(H,65,83)(H,67,84)(H,68,85)(H,77,78)(H,79,80)(H,81,82)(H4,61,62,66,69,86)/t46-,47-,52+/m1/s1
InChIKeyIJXVAOZIFLFZMS-LINZLKDOSA-N
XLogP-0.05
TPSA382.29 Ų
H-Bond Donors13
H-Bond Acceptors17
Rotatable Bonds31
Heavy Atoms86
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001208.38
LogP ≤ 5-0.05
H-Bond Donors ≤ 513
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze 2-[4-[2-[[(5R)-5-amino-6-[3-[3-[(1S)-2-[[(2R)-5-[[amino-(ethylcarbamoylamino)methylidene]amino]-1-[(2,6-difluoro-4-hydroxyphenyl)methylamino]-1-oxopentan-2-yl]amino]-1-(1,3-dihydroisoindol-2-yl)-2-oxoethyl]anilino]propylamino]-6-oxohexyl]amino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[[(5R)-5-amino-6-[3-[3-[(1S)-2-[[(2R)-5-[[amino-(ethylcarbamoylamino)methylidene]amino]-1-[(2,6-difluoro-4-hydroxyphenyl)methylamino]-1-oxopentan-2-yl]amino]-1-(1,3-dihydroisoindol-2-yl)-2-oxoethyl]anilino]propylamino]-6-oxohexyl]amino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?
The IUPAC name of 2-[4-[2-[[(5R)-5-amino-6-[3-[3-[(1S)-2-[[(2R)-5-[[amino-(ethylcarbamoylamino)methylidene]amino]-1-[(2,6-difluoro-4-hydroxyphenyl)methylamino]-1-oxopentan-2-yl]amino]-1-(1,3-dihydroisoindol-2-yl)-2-oxoethyl]anilino]propylamino]-6-oxohexyl]amino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid (CID 176814246) is 2-[4-[2-[[(5R)-5-amino-6-[3-[3-[(1S)-2-[[(2R)-5-[[amino-(ethylcarbamoylamino)methylidene]amino]-1-[(2,6-difluoro-4-hydroxyphenyl)methylamino]-1-oxopentan-2-yl]amino]-1-(1,3-dihydroisoindol-2-yl)-2-oxoethyl]anilino]propylamino]-6-oxohexyl]amino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid.
What is the SMILES notation for 2-[4-[2-[[(5R)-5-amino-6-[3-[3-[(1S)-2-[[(2R)-5-[[amino-(ethylcarbamoylamino)methylidene]amino]-1-[(2,6-difluoro-4-hydroxyphenyl)methylamino]-1-oxopentan-2-yl]amino]-1-(1,3-dihydroisoindol-2-yl)-2-oxoethyl]anilino]propylamino]-6-oxohexyl]amino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?
The canonical SMILES for 2-[4-[2-[[(5R)-5-amino-6-[3-[3-[(1S)-2-[[(2R)-5-[[amino-(ethylcarbamoylamino)methylidene]amino]-1-[(2,6-difluoro-4-hydroxyphenyl)methylamino]-1-oxopentan-2-yl]amino]-1-(1,3-dihydroisoindol-2-yl)-2-oxoethyl]anilino]propylamino]-6-oxohexyl]amino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid is CCNC(=O)N/C(N)=N/CCC[C@@H](NC(=O)[C@H](c1cccc(NCCCNC(=O)[C@H](N)CCCCNC(=O)CN2CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC2)c1)N1Cc2ccccc2C1)C(=O)NCc1c(F)cc(O)cc1F.
What is the InChIKey of 2-[4-[2-[[(5R)-5-amino-6-[3-[3-[(1S)-2-[[(2R)-5-[[amino-(ethylcarbamoylamino)methylidene]amino]-1-[(2,6-difluoro-4-hydroxyphenyl)methylamino]-1-oxopentan-2-yl]amino]-1-(1,3-dihydroisoindol-2-yl)-2-oxoethyl]anilino]propylamino]-6-oxohexyl]amino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?
The InChIKey is IJXVAOZIFLFZMS-LINZLKDOSA-N. The full InChI is InChI=1S/C57H83F2N15O12/c1-2-62-57(86)69-56(61)66-17-8-15-47(54(84)67-31-43-44(58)29-42(75)30-45(43)59)68-55(85)52(74-32-39-10-3-4-11-40(39)33-74)38-12-7-13-41(28-38)63-18-9-19-65-53(83)46(60)14-5-6-16-64-48(76)34-70-20-22-71(35-49(77)78)24-26-73(37-51(81)82)27-25-72(23-21-70)36-50(79)80/h3-4,7,10-13,28-30,46-47,52,63,75H,2,5-6,8-9,14-27,31-37,60H2,1H3,(H,64,76)(H,65,83)(H,67,84)(H,68,85)(H,77,78)(H,79,80)(H,81,82)(H4,61,62,66,69,86)/t46-,47-,52+/m1/s1.
What are the key properties of 2-[4-[2-[[(5R)-5-amino-6-[3-[3-[(1S)-2-[[(2R)-5-[[amino-(ethylcarbamoylamino)methylidene]amino]-1-[(2,6-difluoro-4-hydroxyphenyl)methylamino]-1-oxopentan-2-yl]amino]-1-(1,3-dihydroisoindol-2-yl)-2-oxoethyl]anilino]propylamino]-6-oxohexyl]amino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?
2-[4-[2-[[(5R)-5-amino-6-[3-[3-[(1S)-2-[[(2R)-5-[[amino-(ethylcarbamoylamino)methylidene]amino]-1-[(2,6-difluoro-4-hydroxyphenyl)methylamino]-1-oxopentan-2-yl]amino]-1-(1,3-dihydroisoindol-2-yl)-2-oxoethyl]anilino]propylamino]-6-oxohexyl]amino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid has a molecular weight of 1208.38 g/mol, XLogP of -0.05, 31 rotatable bonds, 13 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[[(5R)-5-amino-6-[3-[3-[(1S)-2-[[(2R)-5-[[amino-(ethylcarbamoylamino)methylidene]amino]-1-[(2,6-difluoro-4-hydroxyphenyl)methylamino]-1-oxopentan-2-yl]amino]-1-(1,3-dihydroisoindol-2-yl)-2-oxoethyl]anilino]propylamino]-6-oxohexyl]amino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid is sourced from PubChem (CID 176814246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).