N-[5-[[(1S,5S,15R,21S,28R,32R)-10,37-bis[(5-acetamido-3-pyridinyl)methyl]-9,11,17,19,36,38-hexaoxo-10,18,37-triazatridecacyclo[30.9.1.02,31.03,15.04,29.05,16.06,14.08,12.020,28.021,30.022,27.033,41.035,39]dotetraconta-2(31),3,6,8(12),13,22,24,26,29,33,35(39),40-dodecaen-18-yl]methyl]-3-pyridinyl]acetamide

C63H45N9O9 — CID 101480060

IUPACN-[5-[[(1S,5S,15R,21S,28R,32R)-10,37-bis[(5-acetamido-3-pyridinyl)methyl]-9,11,17,19,36,38-hexaoxo-10,18,37-triazatridecacyclo[30.9.1.02,31.03,15.04,29.05,16.06,14.08,12.020,28.021,30.022,27.033,41.035,39]dotetraconta-2(31),3,6,8(12),13,22,24,26,29,33,35(39),40-dodecaen-18-yl]methyl]-3-pyridinyl]acetamide
SMILESCC(=O)Nc1cncc(CN2C(=O)c3cc4c(cc3C2=O)[C@@H]2C[C@H]4c3c2c2c4c5c3[C@@H]3c6ccccc6[C@H]5C3C(=O)N(Cc3cncc(NC(C)=O)c3)C(=O)C3[C@@H]2c2cc5c(cc2[C@@H]43)C(=O)N(Cc2cncc(NC(C)=O)c2)C5=O)c1
InChIInChI=1S/C63H45N9O9/c1-25(73)67-31-8-28(16-64-19-31)22-70-58(76)42-11-36-37(12-43(42)59(70)77)39-13-38(36)48-49(39)53-50-40-14-44-45(61(79)71(60(44)78)23-29-9-32(20-65-17-29)68-26(2)74)15-41(40)51-55(53)54-47-35-7-5-4-6-34(35)46(52(48)54)56(47)62(80)72(63(81)57(50)51)24-30-10-33(21-66-18-30)69-27(3)75/h4-12,14-21,38-39,46-47,50-51,56-57H,13,22-24H2,1-3H3,(H,67,73)(H,68,74)(H,69,75)/t38-,39+,46+,47-,50-,51+,56?,57?/m1/s1
InChIKeyFQGFEFVTNNIHLI-OCLUBAFDSA-N
MW1072.11 g/mol
LogP7.30
Rot. Bonds9

About N-[5-[[(1S,5S,15R,21S,28R,32R)-10,37-bis[(5-acetamido-3-pyridinyl)methyl]-9,11,17,19,36,38-hexaoxo-10,18,37-triazatridecacyclo[30.9.1.02,31.03,15.04,29.05,16.06,14.08,12.020,28.021,30.022,27.033,41.035,39]dotetraconta-2(31),3,6,8(12),13,22,24,26,29,33,35(39),40-dodecaen-18-yl]methyl]-3-pyridinyl]acetamide

N-[5-[[(1S,5S,15R,21S,28R,32R)-10,37-bis[(5-acetamido-3-pyridinyl)methyl]-9,11,17,19,36,38-hexaoxo-10,18,37-triazatridecacyclo[30.9.1.02,31.03,15.04,29.05,16.06,14.08,12.020,28.021,30.022,27.033,41.035,39]dotetraconta-2(31),3,6,8(12),13,22,24,26,29,33,35(39),40-dodecaen-18-yl]methyl]-3-pyridinyl]acetamide (PubChem CID 101480060) has the molecular formula C63H45N9O9 and a molecular weight of 1072.11 g/mol. Its IUPAC name is N-[5-[[(1S,5S,15R,21S,28R,32R)-10,37-bis[(5-acetamido-3-pyridinyl)methyl]-9,11,17,19,36,38-hexaoxo-10,18,37-triazatridecacyclo[30.9.1.02,31.03,15.04,29.05,16.06,14.08,12.020,28.021,30.022,27.033,41.035,39]dotetraconta-2(31),3,6,8(12),13,22,24,26,29,33,35(39),40-dodecaen-18-yl]methyl]-3-pyridinyl]acetamide.

Molecular Properties

Compound NameN-[5-[[(1S,5S,15R,21S,28R,32R)-10,37-bis[(5-acetamido-3-pyridinyl)methyl]-9,11,17,19,36,38-hexaoxo-10,18,37-triazatridecacyclo[30.9.1.02,31.03,15.04,29.05,16.06,14.08,12.020,28.021,30.022,27.033,41.035,39]dotetraconta-2(31),3,6,8(12),13,22,24,26,29,33,35(39),40-dodecaen-18-yl]methyl]-3-pyridinyl]acetamide
PubChem CID101480060
Molecular FormulaC63H45N9O9
Molecular Weight1072.11 g/mol
Exact Mass1071.33
IUPAC NameN-[5-[[(1S,5S,15R,21S,28R,32R)-10,37-bis[(5-acetamido-3-pyridinyl)methyl]-9,11,17,19,36,38-hexaoxo-10,18,37-triazatridecacyclo[30.9.1.02,31.03,15.04,29.05,16.06,14.08,12.020,28.021,30.022,27.033,41.035,39]dotetraconta-2(31),3,6,8(12),13,22,24,26,29,33,35(39),40-dodecaen-18-yl]methyl]-3-pyridinyl]acetamide
SMILESCC(=O)Nc1cncc(CN2C(=O)c3cc4c(cc3C2=O)[C@@H]2C[C@H]4c3c2c2c4c5c3[C@@H]3c6ccccc6[C@H]5C3C(=O)N(Cc3cncc(NC(C)=O)c3)C(=O)C3[C@@H]2c2cc5c(cc2[C@@H]43)C(=O)N(Cc2cncc(NC(C)=O)c2)C5=O)c1
InChIInChI=1S/C63H45N9O9/c1-25(73)67-31-8-28(16-64-19-31)22-70-58(76)42-11-36-37(12-43(42)59(70)77)39-13-38(36)48-49(39)53-50-40-14-44-45(61(79)71(60(44)78)23-29-9-32(20-65-17-29)68-26(2)74)15-41(40)51-55(53)54-47-35-7-5-4-6-34(35)46(52(48)54)56(47)62(80)72(63(81)57(50)51)24-30-10-33(21-66-18-30)69-27(3)75/h4-12,14-21,38-39,46-47,50-51,56-57H,13,22-24H2,1-3H3,(H,67,73)(H,68,74)(H,69,75)/t38-,39+,46+,47-,50-,51+,56?,57?/m1/s1
InChIKeyFQGFEFVTNNIHLI-OCLUBAFDSA-N
XLogP7.30
TPSA238.11 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms81
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001072.11
LogP ≤ 57.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze N-[5-[[(1S,5S,15R,21S,28R,32R)-10,37-bis[(5-acetamido-3-pyridinyl)methyl]-9,11,17,19,36,38-hexaoxo-10,18,37-triazatridecacyclo[30.9.1.02,31.03,15.04,29.05,16.06,14.08,12.020,28.021,30.022,27.033,41.035,39]dotetraconta-2(31),3,6,8(12),13,22,24,26,29,33,35(39),40-dodecaen-18-yl]methyl]-3-pyridinyl]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[5-[[(1S,5S,15R,21S,28R,32R)-10,37-bis[(5-acetamido-3-pyridinyl)methyl]-9,11,17,19,36,38-hexaoxo-10,18,37-triazatridecacyclo[30.9.1.02,31.03,15.04,29.05,16.06,14.08,12.020,28.021,30.022,27.033,41.035,39]dotetraconta-2(31),3,6,8(12),13,22,24,26,29,33,35(39),40-dodecaen-18-yl]methyl]-3-pyridinyl]acetamide?
The IUPAC name of N-[5-[[(1S,5S,15R,21S,28R,32R)-10,37-bis[(5-acetamido-3-pyridinyl)methyl]-9,11,17,19,36,38-hexaoxo-10,18,37-triazatridecacyclo[30.9.1.02,31.03,15.04,29.05,16.06,14.08,12.020,28.021,30.022,27.033,41.035,39]dotetraconta-2(31),3,6,8(12),13,22,24,26,29,33,35(39),40-dodecaen-18-yl]methyl]-3-pyridinyl]acetamide (CID 101480060) is N-[5-[[(1S,5S,15R,21S,28R,32R)-10,37-bis[(5-acetamido-3-pyridinyl)methyl]-9,11,17,19,36,38-hexaoxo-10,18,37-triazatridecacyclo[30.9.1.02,31.03,15.04,29.05,16.06,14.08,12.020,28.021,30.022,27.033,41.035,39]dotetraconta-2(31),3,6,8(12),13,22,24,26,29,33,35(39),40-dodecaen-18-yl]methyl]-3-pyridinyl]acetamide.
What is the SMILES notation for N-[5-[[(1S,5S,15R,21S,28R,32R)-10,37-bis[(5-acetamido-3-pyridinyl)methyl]-9,11,17,19,36,38-hexaoxo-10,18,37-triazatridecacyclo[30.9.1.02,31.03,15.04,29.05,16.06,14.08,12.020,28.021,30.022,27.033,41.035,39]dotetraconta-2(31),3,6,8(12),13,22,24,26,29,33,35(39),40-dodecaen-18-yl]methyl]-3-pyridinyl]acetamide?
The canonical SMILES for N-[5-[[(1S,5S,15R,21S,28R,32R)-10,37-bis[(5-acetamido-3-pyridinyl)methyl]-9,11,17,19,36,38-hexaoxo-10,18,37-triazatridecacyclo[30.9.1.02,31.03,15.04,29.05,16.06,14.08,12.020,28.021,30.022,27.033,41.035,39]dotetraconta-2(31),3,6,8(12),13,22,24,26,29,33,35(39),40-dodecaen-18-yl]methyl]-3-pyridinyl]acetamide is CC(=O)Nc1cncc(CN2C(=O)c3cc4c(cc3C2=O)[C@@H]2C[C@H]4c3c2c2c4c5c3[C@@H]3c6ccccc6[C@H]5C3C(=O)N(Cc3cncc(NC(C)=O)c3)C(=O)C3[C@@H]2c2cc5c(cc2[C@@H]43)C(=O)N(Cc2cncc(NC(C)=O)c2)C5=O)c1.
What is the InChIKey of N-[5-[[(1S,5S,15R,21S,28R,32R)-10,37-bis[(5-acetamido-3-pyridinyl)methyl]-9,11,17,19,36,38-hexaoxo-10,18,37-triazatridecacyclo[30.9.1.02,31.03,15.04,29.05,16.06,14.08,12.020,28.021,30.022,27.033,41.035,39]dotetraconta-2(31),3,6,8(12),13,22,24,26,29,33,35(39),40-dodecaen-18-yl]methyl]-3-pyridinyl]acetamide?
The InChIKey is FQGFEFVTNNIHLI-OCLUBAFDSA-N. The full InChI is InChI=1S/C63H45N9O9/c1-25(73)67-31-8-28(16-64-19-31)22-70-58(76)42-11-36-37(12-43(42)59(70)77)39-13-38(36)48-49(39)53-50-40-14-44-45(61(79)71(60(44)78)23-29-9-32(20-65-17-29)68-26(2)74)15-41(40)51-55(53)54-47-35-7-5-4-6-34(35)46(52(48)54)56(47)62(80)72(63(81)57(50)51)24-30-10-33(21-66-18-30)69-27(3)75/h4-12,14-21,38-39,46-47,50-51,56-57H,13,22-24H2,1-3H3,(H,67,73)(H,68,74)(H,69,75)/t38-,39+,46+,47-,50-,51+,56?,57?/m1/s1.
What are the key properties of N-[5-[[(1S,5S,15R,21S,28R,32R)-10,37-bis[(5-acetamido-3-pyridinyl)methyl]-9,11,17,19,36,38-hexaoxo-10,18,37-triazatridecacyclo[30.9.1.02,31.03,15.04,29.05,16.06,14.08,12.020,28.021,30.022,27.033,41.035,39]dotetraconta-2(31),3,6,8(12),13,22,24,26,29,33,35(39),40-dodecaen-18-yl]methyl]-3-pyridinyl]acetamide?
N-[5-[[(1S,5S,15R,21S,28R,32R)-10,37-bis[(5-acetamido-3-pyridinyl)methyl]-9,11,17,19,36,38-hexaoxo-10,18,37-triazatridecacyclo[30.9.1.02,31.03,15.04,29.05,16.06,14.08,12.020,28.021,30.022,27.033,41.035,39]dotetraconta-2(31),3,6,8(12),13,22,24,26,29,33,35(39),40-dodecaen-18-yl]methyl]-3-pyridinyl]acetamide has a molecular weight of 1072.11 g/mol, XLogP of 7.30, 9 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[[(1S,5S,15R,21S,28R,32R)-10,37-bis[(5-acetamido-3-pyridinyl)methyl]-9,11,17,19,36,38-hexaoxo-10,18,37-triazatridecacyclo[30.9.1.02,31.03,15.04,29.05,16.06,14.08,12.020,28.021,30.022,27.033,41.035,39]dotetraconta-2(31),3,6,8(12),13,22,24,26,29,33,35(39),40-dodecaen-18-yl]methyl]-3-pyridinyl]acetamide is sourced from PubChem (CID 101480060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).