2-[4-[2-[[3-[[2-[[2-[[2-[[2-[[2-[4-[3-[2-[[(2R)-5-[[amino-[2-(propanoylamino)ethylcarbamoylamino]methylidene]amino]-1-[(4-hydroxyphenyl)methylamino]-1-oxopentan-2-yl]amino]-2-oxo-1-phenylethyl]phenoxy]butylamino]-2-oxoethyl]-methylamino]-2-oxoethyl]-methylamino]-2-oxoethyl]-methylamino]-2-oxoethyl]-methylamino]-2-oxoethyl]-methylamino]-3-oxopropyl]amino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid

C71H106N18O19 — CID 171757813

IUPAC2-[4-[2-[[3-[[2-[[2-[[2-[[2-[[2-[4-[3-[2-[[(2R)-5-[[amino-[2-(propanoylamino)ethylcarbamoylamino]methylidene]amino]-1-[(4-hydroxyphenyl)methylamino]-1-oxopentan-2-yl]amino]-2-oxo-1-phenylethyl]phenoxy]butylamino]-2-oxoethyl]-methylamino]-2-oxoethyl]-methylamino]-2-oxoethyl]-methylamino]-2-oxoethyl]-methylamino]-2-oxoethyl]-methylamino]-3-oxopropyl]amino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
SMILESCCC(=O)NCCNC(=O)N/C(N)=N/CCC[C@@H](NC(=O)C(c1ccccc1)c1cccc(OCCCCNC(=O)CN(C)C(=O)CN(C)C(=O)CN(C)C(=O)CN(C)C(=O)CN(C)C(=O)CCNC(=O)CN2CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC2)c1)C(=O)NCc1ccc(O)cc1
InChIInChI=1S/C71H106N18O19/c1-7-56(91)75-28-29-77-71(107)80-70(72)76-26-14-19-55(68(105)78-40-50-20-22-53(90)23-21-50)79-69(106)67(51-15-9-8-10-16-51)52-17-13-18-54(39-52)108-38-12-11-25-73-57(92)41-81(2)60(95)44-83(4)62(97)46-85(6)63(98)45-84(5)61(96)43-82(3)59(94)24-27-74-58(93)42-86-30-32-87(47-64(99)100)34-36-89(49-66(103)104)37-35-88(33-31-86)48-65(101)102/h8-10,13,15-18,20-23,39,55,67,90H,7,11-12,14,19,24-38,40-49H2,1-6H3,(H,73,92)(H,74,93)(H,75,91)(H,78,105)(H,79,106)(H,99,100)(H,101,102)(H,103,104)(H4,72,76,77,80,107)/t55-,67?/m1/s1
InChIKeyQRWRKDFPACMXEB-KAPKFRECSA-N
MW1515.74 g/mol
LogP-3.21
Rot. Bonds42

About 2-[4-[2-[[3-[[2-[[2-[[2-[[2-[[2-[4-[3-[2-[[(2R)-5-[[amino-[2-(propanoylamino)ethylcarbamoylamino]methylidene]amino]-1-[(4-hydroxyphenyl)methylamino]-1-oxopentan-2-yl]amino]-2-oxo-1-phenylethyl]phenoxy]butylamino]-2-oxoethyl]-methylamino]-2-oxoethyl]-methylamino]-2-oxoethyl]-methylamino]-2-oxoethyl]-methylamino]-2-oxoethyl]-methylamino]-3-oxopropyl]amino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid

2-[4-[2-[[3-[[2-[[2-[[2-[[2-[[2-[4-[3-[2-[[(2R)-5-[[amino-[2-(propanoylamino)ethylcarbamoylamino]methylidene]amino]-1-[(4-hydroxyphenyl)methylamino]-1-oxopentan-2-yl]amino]-2-oxo-1-phenylethyl]phenoxy]butylamino]-2-oxoethyl]-methylamino]-2-oxoethyl]-methylamino]-2-oxoethyl]-methylamino]-2-oxoethyl]-methylamino]-2-oxoethyl]-methylamino]-3-oxopropyl]amino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid (PubChem CID 171757813) has the molecular formula C71H106N18O19 and a molecular weight of 1515.74 g/mol. Its IUPAC name is 2-[4-[2-[[3-[[2-[[2-[[2-[[2-[[2-[4-[3-[2-[[(2R)-5-[[amino-[2-(propanoylamino)ethylcarbamoylamino]methylidene]amino]-1-[(4-hydroxyphenyl)methylamino]-1-oxopentan-2-yl]amino]-2-oxo-1-phenylethyl]phenoxy]butylamino]-2-oxoethyl]-methylamino]-2-oxoethyl]-methylamino]-2-oxoethyl]-methylamino]-2-oxoethyl]-methylamino]-2-oxoethyl]-methylamino]-3-oxopropyl]amino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[2-[[3-[[2-[[2-[[2-[[2-[[2-[4-[3-[2-[[(2R)-5-[[amino-[2-(propanoylamino)ethylcarbamoylamino]methylidene]amino]-1-[(4-hydroxyphenyl)methylamino]-1-oxopentan-2-yl]amino]-2-oxo-1-phenylethyl]phenoxy]butylamino]-2-oxoethyl]-methylamino]-2-oxoethyl]-methylamino]-2-oxoethyl]-methylamino]-2-oxoethyl]-methylamino]-2-oxoethyl]-methylamino]-3-oxopropyl]amino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
PubChem CID171757813
Molecular FormulaC71H106N18O19
Molecular Weight1515.74 g/mol
Exact Mass1514.79
IUPAC Name2-[4-[2-[[3-[[2-[[2-[[2-[[2-[[2-[4-[3-[2-[[(2R)-5-[[amino-[2-(propanoylamino)ethylcarbamoylamino]methylidene]amino]-1-[(4-hydroxyphenyl)methylamino]-1-oxopentan-2-yl]amino]-2-oxo-1-phenylethyl]phenoxy]butylamino]-2-oxoethyl]-methylamino]-2-oxoethyl]-methylamino]-2-oxoethyl]-methylamino]-2-oxoethyl]-methylamino]-2-oxoethyl]-methylamino]-3-oxopropyl]amino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
SMILESCCC(=O)NCCNC(=O)N/C(N)=N/CCC[C@@H](NC(=O)C(c1ccccc1)c1cccc(OCCCCNC(=O)CN(C)C(=O)CN(C)C(=O)CN(C)C(=O)CN(C)C(=O)CN(C)C(=O)CCNC(=O)CN2CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC2)c1)C(=O)NCc1ccc(O)cc1
InChIInChI=1S/C71H106N18O19/c1-7-56(91)75-28-29-77-71(107)80-70(72)76-26-14-19-55(68(105)78-40-50-20-22-53(90)23-21-50)79-69(106)67(51-15-9-8-10-16-51)52-17-13-18-54(39-52)108-38-12-11-25-73-57(92)41-81(2)60(95)44-83(4)62(97)46-85(6)63(98)45-84(5)61(96)43-82(3)59(94)24-27-74-58(93)42-86-30-32-87(47-64(99)100)34-36-89(49-66(103)104)37-35-88(33-31-86)48-65(101)102/h8-10,13,15-18,20-23,39,55,67,90H,7,11-12,14,19,24-38,40-49H2,1-6H3,(H,73,92)(H,74,93)(H,75,91)(H,78,105)(H,79,106)(H,99,100)(H,101,102)(H,103,104)(H4,72,76,77,80,107)/t55-,67?/m1/s1
InChIKeyQRWRKDFPACMXEB-KAPKFRECSA-N
XLogP-3.21
TPSA480.88 Ų
H-Bond Donors12
H-Bond Acceptors21
Rotatable Bonds42
Heavy Atoms108
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001515.74
LogP ≤ 5-3.21
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1021

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-[[3-[[2-[[2-[[2-[[2-[[2-[4-[3-[2-[[(2R)-5-[[amino-[2-(propanoylamino)ethylcarbamoylamino]methylidene]amino]-1-[(4-hydroxyphenyl)methylamino]-1-oxopentan-2-yl]amino]-2-oxo-1-phenylethyl]phenoxy]butylamino]-2-oxoethyl]-methylamino]-2-oxoethyl]-methylamino]-2-oxoethyl]-methylamino]-2-oxoethyl]-methylamino]-2-oxoethyl]-methylamino]-3-oxopropyl]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-[[3-[[2-[[2-[[2-[[2-[[2-[4-[3-[2-[[(2R)-5-[[amino-[2-(propanoylamino)ethylcarbamoylamino]methylidene]amino]-1-[(4-hydroxyphenyl)methylamino]-1-oxopentan-2-yl]amino]-2-oxo-1-phenylethyl]phenoxy]butylamino]-2-oxoethyl]-methylamino]-2-oxoethyl]-methylamino]-2-oxoethyl]-methylamino]-2-oxoethyl]-methylamino]-2-oxoethyl]-methylamino]-3-oxopropyl]amino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?
The IUPAC name of 2-[4-[2-[[3-[[2-[[2-[[2-[[2-[[2-[4-[3-[2-[[(2R)-5-[[amino-[2-(propanoylamino)ethylcarbamoylamino]methylidene]amino]-1-[(4-hydroxyphenyl)methylamino]-1-oxopentan-2-yl]amino]-2-oxo-1-phenylethyl]phenoxy]butylamino]-2-oxoethyl]-methylamino]-2-oxoethyl]-methylamino]-2-oxoethyl]-methylamino]-2-oxoethyl]-methylamino]-2-oxoethyl]-methylamino]-3-oxopropyl]amino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid (CID 171757813) is 2-[4-[2-[[3-[[2-[[2-[[2-[[2-[[2-[4-[3-[2-[[(2R)-5-[[amino-[2-(propanoylamino)ethylcarbamoylamino]methylidene]amino]-1-[(4-hydroxyphenyl)methylamino]-1-oxopentan-2-yl]amino]-2-oxo-1-phenylethyl]phenoxy]butylamino]-2-oxoethyl]-methylamino]-2-oxoethyl]-methylamino]-2-oxoethyl]-methylamino]-2-oxoethyl]-methylamino]-2-oxoethyl]-methylamino]-3-oxopropyl]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-[[3-[[2-[[2-[[2-[[2-[[2-[4-[3-[2-[[(2R)-5-[[amino-[2-(propanoylamino)ethylcarbamoylamino]methylidene]amino]-1-[(4-hydroxyphenyl)methylamino]-1-oxopentan-2-yl]amino]-2-oxo-1-phenylethyl]phenoxy]butylamino]-2-oxoethyl]-methylamino]-2-oxoethyl]-methylamino]-2-oxoethyl]-methylamino]-2-oxoethyl]-methylamino]-2-oxoethyl]-methylamino]-3-oxopropyl]amino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?
The canonical SMILES for 2-[4-[2-[[3-[[2-[[2-[[2-[[2-[[2-[4-[3-[2-[[(2R)-5-[[amino-[2-(propanoylamino)ethylcarbamoylamino]methylidene]amino]-1-[(4-hydroxyphenyl)methylamino]-1-oxopentan-2-yl]amino]-2-oxo-1-phenylethyl]phenoxy]butylamino]-2-oxoethyl]-methylamino]-2-oxoethyl]-methylamino]-2-oxoethyl]-methylamino]-2-oxoethyl]-methylamino]-2-oxoethyl]-methylamino]-3-oxopropyl]amino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid is CCC(=O)NCCNC(=O)N/C(N)=N/CCC[C@@H](NC(=O)C(c1ccccc1)c1cccc(OCCCCNC(=O)CN(C)C(=O)CN(C)C(=O)CN(C)C(=O)CN(C)C(=O)CN(C)C(=O)CCNC(=O)CN2CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC2)c1)C(=O)NCc1ccc(O)cc1.
What is the InChIKey of 2-[4-[2-[[3-[[2-[[2-[[2-[[2-[[2-[4-[3-[2-[[(2R)-5-[[amino-[2-(propanoylamino)ethylcarbamoylamino]methylidene]amino]-1-[(4-hydroxyphenyl)methylamino]-1-oxopentan-2-yl]amino]-2-oxo-1-phenylethyl]phenoxy]butylamino]-2-oxoethyl]-methylamino]-2-oxoethyl]-methylamino]-2-oxoethyl]-methylamino]-2-oxoethyl]-methylamino]-2-oxoethyl]-methylamino]-3-oxopropyl]amino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?
The InChIKey is QRWRKDFPACMXEB-KAPKFRECSA-N. The full InChI is InChI=1S/C71H106N18O19/c1-7-56(91)75-28-29-77-71(107)80-70(72)76-26-14-19-55(68(105)78-40-50-20-22-53(90)23-21-50)79-69(106)67(51-15-9-8-10-16-51)52-17-13-18-54(39-52)108-38-12-11-25-73-57(92)41-81(2)60(95)44-83(4)62(97)46-85(6)63(98)45-84(5)61(96)43-82(3)59(94)24-27-74-58(93)42-86-30-32-87(47-64(99)100)34-36-89(49-66(103)104)37-35-88(33-31-86)48-65(101)102/h8-10,13,15-18,20-23,39,55,67,90H,7,11-12,14,19,24-38,40-49H2,1-6H3,(H,73,92)(H,74,93)(H,75,91)(H,78,105)(H,79,106)(H,99,100)(H,101,102)(H,103,104)(H4,72,76,77,80,107)/t55-,67?/m1/s1.
What are the key properties of 2-[4-[2-[[3-[[2-[[2-[[2-[[2-[[2-[4-[3-[2-[[(2R)-5-[[amino-[2-(propanoylamino)ethylcarbamoylamino]methylidene]amino]-1-[(4-hydroxyphenyl)methylamino]-1-oxopentan-2-yl]amino]-2-oxo-1-phenylethyl]phenoxy]butylamino]-2-oxoethyl]-methylamino]-2-oxoethyl]-methylamino]-2-oxoethyl]-methylamino]-2-oxoethyl]-methylamino]-2-oxoethyl]-methylamino]-3-oxopropyl]amino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?
2-[4-[2-[[3-[[2-[[2-[[2-[[2-[[2-[4-[3-[2-[[(2R)-5-[[amino-[2-(propanoylamino)ethylcarbamoylamino]methylidene]amino]-1-[(4-hydroxyphenyl)methylamino]-1-oxopentan-2-yl]amino]-2-oxo-1-phenylethyl]phenoxy]butylamino]-2-oxoethyl]-methylamino]-2-oxoethyl]-methylamino]-2-oxoethyl]-methylamino]-2-oxoethyl]-methylamino]-2-oxoethyl]-methylamino]-3-oxopropyl]amino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid has a molecular weight of 1515.74 g/mol, XLogP of -3.21, 42 rotatable bonds, 12 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[[3-[[2-[[2-[[2-[[2-[[2-[4-[3-[2-[[(2R)-5-[[amino-[2-(propanoylamino)ethylcarbamoylamino]methylidene]amino]-1-[(4-hydroxyphenyl)methylamino]-1-oxopentan-2-yl]amino]-2-oxo-1-phenylethyl]phenoxy]butylamino]-2-oxoethyl]-methylamino]-2-oxoethyl]-methylamino]-2-oxoethyl]-methylamino]-2-oxoethyl]-methylamino]-2-oxoethyl]-methylamino]-3-oxopropyl]amino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid is sourced from PubChem (CID 171757813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).