2-[18-[1-[bis[2-(oxiran-2-ylmethylamino)ethyl]amino]-1-oxo-3-thiophen-2-ylpropan-2-yl]-6,8,17,19-tetraoxo-11,14,22,26-tetrakis(4-propan-2-ylphenoxy)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaen-7-yl]-N,N-bis[2-(oxiran-2-ylmethylamino)ethyl]-3-thiophen-2-ylpropanamide

C94H100N8O14S2 — CID 167210979

IUPAC2-[18-[1-[bis[2-(oxiran-2-ylmethylamino)ethyl]amino]-1-oxo-3-thiophen-2-ylpropan-2-yl]-6,8,17,19-tetraoxo-11,14,22,26-tetrakis(4-propan-2-ylphenoxy)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaen-7-yl]-N,N-bis[2-(oxiran-2-ylmethylamino)ethyl]-3-thiophen-2-ylpropanamide
SMILESCC(C)c1ccc(Oc2cc3c4c(cc(Oc5ccc(C(C)C)cc5)c5c6c(Oc7ccc(C(C)C)cc7)cc7c8c(cc(Oc9ccc(C(C)C)cc9)c(c2c45)c86)C(=O)N(C(Cc2cccs2)C(=O)N(CCNCC2CO2)CCNCC2CO2)C7=O)C(=O)N(C(Cc2cccs2)C(=O)N(CCNCC2CO2)CCNCC2CO2)C3=O)cc1
InChIInChI=1S/C94H100N8O14S2/c1-53(2)57-13-21-61(22-14-57)113-77-41-71-81-72(90(104)101(89(71)103)75(39-69-11-9-37-117-69)93(107)99(33-29-95-45-65-49-109-65)34-30-96-46-66-50-110-66)43-79(115-63-25-17-59(18-26-63)55(5)6)85-86-80(116-64-27-19-60(20-28-64)56(7)8)44-74-82-73(42-78(84(88(82)86)83(77)87(81)85)114-62-23-15-58(16-24-62)54(3)4)91(105)102(92(74)106)76(40-70-12-10-38-118-70)94(108)100(35-31-97-47-67-51-111-67)36-32-98-48-68-52-112-68/h9-28,37-38,41-44,53-56,65-68,75-76,95-98H,29-36,39-40,45-52H2,1-8H3
InChIKeySDAAPQDVCVOTOK-UHFFFAOYSA-N
MW1630.01 g/mol
LogP15.55
Rot. Bonds40

About 2-[18-[1-[bis[2-(oxiran-2-ylmethylamino)ethyl]amino]-1-oxo-3-thiophen-2-ylpropan-2-yl]-6,8,17,19-tetraoxo-11,14,22,26-tetrakis(4-propan-2-ylphenoxy)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaen-7-yl]-N,N-bis[2-(oxiran-2-ylmethylamino)ethyl]-3-thiophen-2-ylpropanamide

2-[18-[1-[bis[2-(oxiran-2-ylmethylamino)ethyl]amino]-1-oxo-3-thiophen-2-ylpropan-2-yl]-6,8,17,19-tetraoxo-11,14,22,26-tetrakis(4-propan-2-ylphenoxy)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaen-7-yl]-N,N-bis[2-(oxiran-2-ylmethylamino)ethyl]-3-thiophen-2-ylpropanamide (PubChem CID 167210979) has the molecular formula C94H100N8O14S2 and a molecular weight of 1630.01 g/mol. Its IUPAC name is 2-[18-[1-[bis[2-(oxiran-2-ylmethylamino)ethyl]amino]-1-oxo-3-thiophen-2-ylpropan-2-yl]-6,8,17,19-tetraoxo-11,14,22,26-tetrakis(4-propan-2-ylphenoxy)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaen-7-yl]-N,N-bis[2-(oxiran-2-ylmethylamino)ethyl]-3-thiophen-2-ylpropanamide.

Molecular Properties

Compound Name2-[18-[1-[bis[2-(oxiran-2-ylmethylamino)ethyl]amino]-1-oxo-3-thiophen-2-ylpropan-2-yl]-6,8,17,19-tetraoxo-11,14,22,26-tetrakis(4-propan-2-ylphenoxy)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaen-7-yl]-N,N-bis[2-(oxiran-2-ylmethylamino)ethyl]-3-thiophen-2-ylpropanamide
PubChem CID167210979
Molecular FormulaC94H100N8O14S2
Molecular Weight1630.01 g/mol
Exact Mass1628.68
IUPAC Name2-[18-[1-[bis[2-(oxiran-2-ylmethylamino)ethyl]amino]-1-oxo-3-thiophen-2-ylpropan-2-yl]-6,8,17,19-tetraoxo-11,14,22,26-tetrakis(4-propan-2-ylphenoxy)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaen-7-yl]-N,N-bis[2-(oxiran-2-ylmethylamino)ethyl]-3-thiophen-2-ylpropanamide
SMILESCC(C)c1ccc(Oc2cc3c4c(cc(Oc5ccc(C(C)C)cc5)c5c6c(Oc7ccc(C(C)C)cc7)cc7c8c(cc(Oc9ccc(C(C)C)cc9)c(c2c45)c86)C(=O)N(C(Cc2cccs2)C(=O)N(CCNCC2CO2)CCNCC2CO2)C7=O)C(=O)N(C(Cc2cccs2)C(=O)N(CCNCC2CO2)CCNCC2CO2)C3=O)cc1
InChIInChI=1S/C94H100N8O14S2/c1-53(2)57-13-21-61(22-14-57)113-77-41-71-81-72(90(104)101(89(71)103)75(39-69-11-9-37-117-69)93(107)99(33-29-95-45-65-49-109-65)34-30-96-46-66-50-110-66)43-79(115-63-25-17-59(18-26-63)55(5)6)85-86-80(116-64-27-19-60(20-28-64)56(7)8)44-74-82-73(42-78(84(88(82)86)83(77)87(81)85)114-62-23-15-58(16-24-62)54(3)4)91(105)102(92(74)106)76(40-70-12-10-38-118-70)94(108)100(35-31-97-47-67-51-111-67)36-32-98-48-68-52-112-68/h9-28,37-38,41-44,53-56,65-68,75-76,95-98H,29-36,39-40,45-52H2,1-8H3
InChIKeySDAAPQDVCVOTOK-UHFFFAOYSA-N
XLogP15.55
TPSA250.54 Ų
H-Bond Donors4
H-Bond Acceptors20
Rotatable Bonds40
Heavy Atoms118
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001630.01
LogP ≤ 515.55
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze 2-[18-[1-[bis[2-(oxiran-2-ylmethylamino)ethyl]amino]-1-oxo-3-thiophen-2-ylpropan-2-yl]-6,8,17,19-tetraoxo-11,14,22,26-tetrakis(4-propan-2-ylphenoxy)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaen-7-yl]-N,N-bis[2-(oxiran-2-ylmethylamino)ethyl]-3-thiophen-2-ylpropanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[18-[1-[bis[2-(oxiran-2-ylmethylamino)ethyl]amino]-1-oxo-3-thiophen-2-ylpropan-2-yl]-6,8,17,19-tetraoxo-11,14,22,26-tetrakis(4-propan-2-ylphenoxy)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaen-7-yl]-N,N-bis[2-(oxiran-2-ylmethylamino)ethyl]-3-thiophen-2-ylpropanamide?
The IUPAC name of 2-[18-[1-[bis[2-(oxiran-2-ylmethylamino)ethyl]amino]-1-oxo-3-thiophen-2-ylpropan-2-yl]-6,8,17,19-tetraoxo-11,14,22,26-tetrakis(4-propan-2-ylphenoxy)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaen-7-yl]-N,N-bis[2-(oxiran-2-ylmethylamino)ethyl]-3-thiophen-2-ylpropanamide (CID 167210979) is 2-[18-[1-[bis[2-(oxiran-2-ylmethylamino)ethyl]amino]-1-oxo-3-thiophen-2-ylpropan-2-yl]-6,8,17,19-tetraoxo-11,14,22,26-tetrakis(4-propan-2-ylphenoxy)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaen-7-yl]-N,N-bis[2-(oxiran-2-ylmethylamino)ethyl]-3-thiophen-2-ylpropanamide.
What is the SMILES notation for 2-[18-[1-[bis[2-(oxiran-2-ylmethylamino)ethyl]amino]-1-oxo-3-thiophen-2-ylpropan-2-yl]-6,8,17,19-tetraoxo-11,14,22,26-tetrakis(4-propan-2-ylphenoxy)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaen-7-yl]-N,N-bis[2-(oxiran-2-ylmethylamino)ethyl]-3-thiophen-2-ylpropanamide?
The canonical SMILES for 2-[18-[1-[bis[2-(oxiran-2-ylmethylamino)ethyl]amino]-1-oxo-3-thiophen-2-ylpropan-2-yl]-6,8,17,19-tetraoxo-11,14,22,26-tetrakis(4-propan-2-ylphenoxy)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaen-7-yl]-N,N-bis[2-(oxiran-2-ylmethylamino)ethyl]-3-thiophen-2-ylpropanamide is CC(C)c1ccc(Oc2cc3c4c(cc(Oc5ccc(C(C)C)cc5)c5c6c(Oc7ccc(C(C)C)cc7)cc7c8c(cc(Oc9ccc(C(C)C)cc9)c(c2c45)c86)C(=O)N(C(Cc2cccs2)C(=O)N(CCNCC2CO2)CCNCC2CO2)C7=O)C(=O)N(C(Cc2cccs2)C(=O)N(CCNCC2CO2)CCNCC2CO2)C3=O)cc1.
What is the InChIKey of 2-[18-[1-[bis[2-(oxiran-2-ylmethylamino)ethyl]amino]-1-oxo-3-thiophen-2-ylpropan-2-yl]-6,8,17,19-tetraoxo-11,14,22,26-tetrakis(4-propan-2-ylphenoxy)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaen-7-yl]-N,N-bis[2-(oxiran-2-ylmethylamino)ethyl]-3-thiophen-2-ylpropanamide?
The InChIKey is SDAAPQDVCVOTOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C94H100N8O14S2/c1-53(2)57-13-21-61(22-14-57)113-77-41-71-81-72(90(104)101(89(71)103)75(39-69-11-9-37-117-69)93(107)99(33-29-95-45-65-49-109-65)34-30-96-46-66-50-110-66)43-79(115-63-25-17-59(18-26-63)55(5)6)85-86-80(116-64-27-19-60(20-28-64)56(7)8)44-74-82-73(42-78(84(88(82)86)83(77)87(81)85)114-62-23-15-58(16-24-62)54(3)4)91(105)102(92(74)106)76(40-70-12-10-38-118-70)94(108)100(35-31-97-47-67-51-111-67)36-32-98-48-68-52-112-68/h9-28,37-38,41-44,53-56,65-68,75-76,95-98H,29-36,39-40,45-52H2,1-8H3.
What are the key properties of 2-[18-[1-[bis[2-(oxiran-2-ylmethylamino)ethyl]amino]-1-oxo-3-thiophen-2-ylpropan-2-yl]-6,8,17,19-tetraoxo-11,14,22,26-tetrakis(4-propan-2-ylphenoxy)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaen-7-yl]-N,N-bis[2-(oxiran-2-ylmethylamino)ethyl]-3-thiophen-2-ylpropanamide?
2-[18-[1-[bis[2-(oxiran-2-ylmethylamino)ethyl]amino]-1-oxo-3-thiophen-2-ylpropan-2-yl]-6,8,17,19-tetraoxo-11,14,22,26-tetrakis(4-propan-2-ylphenoxy)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaen-7-yl]-N,N-bis[2-(oxiran-2-ylmethylamino)ethyl]-3-thiophen-2-ylpropanamide has a molecular weight of 1630.01 g/mol, XLogP of 15.55, 40 rotatable bonds, 4 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[18-[1-[bis[2-(oxiran-2-ylmethylamino)ethyl]amino]-1-oxo-3-thiophen-2-ylpropan-2-yl]-6,8,17,19-tetraoxo-11,14,22,26-tetrakis(4-propan-2-ylphenoxy)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaen-7-yl]-N,N-bis[2-(oxiran-2-ylmethylamino)ethyl]-3-thiophen-2-ylpropanamide is sourced from PubChem (CID 167210979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).