2-[carboxymethyl-[3-[(8S,9S)-23-chloro-14-ethenyl-19-ethyl-9,13,18,25-tetramethyl-4-oxo-1,24,26,27-tetraza-23-indaheptacyclo[10.10.2.13,22.17,10.117,20.02,6.015,24]heptacosa-2,6,10(27),11,13,15,17(26),18,20,22(25)-decaen-8-yl]propanoyl]amino]acetic acid

C37H37ClInN5O6 — CID 16689089

About 2-[carboxymethyl-[3-[(8S,9S)-23-chloro-14-ethenyl-19-ethyl-9,13,18,25-tetramethyl-4-oxo-1,24,26,27-tetraza-23-indaheptacyclo[10.10.2.13,22.17,10.117,20.02,6.015,24]heptacosa-2,6,10(27),11,13,15,17(26),18,20,22(25)-decaen-8-yl]propanoyl]amino]acetic acid

2-[carboxymethyl-[3-[(8S,9S)-23-chloro-14-ethenyl-19-ethyl-9,13,18,25-tetramethyl-4-oxo-1,24,26,27-tetraza-23-indaheptacyclo[10.10.2.13,22.17,10.117,20.02,6.015,24]heptacosa-2,6,10(27),11,13,15,17(26),18,20,22(25)-decaen-8-yl]propanoyl]amino]acetic acid (PubChem CID 16689089) has the molecular formula C37H37ClInN5O6 and a molecular weight of 798.00 g/mol. Its IUPAC name is 2-[carboxymethyl-[3-[(8S,9S)-23-chloro-14-ethenyl-19-ethyl-9,13,18,25-tetramethyl-4-oxo-1,24,26,27-tetraza-23-indaheptacyclo[10.10.2.13,22.17,10.117,20.02,6.015,24]heptacosa-2,6,10(27),11,13,15,17(26),18,20,22(25)-decaen-8-yl]propanoyl]amino]acetic acid.

Molecular Properties

• Compound Name: 2-[carboxymethyl-[3-[(8S,9S)-23-chloro-14-ethenyl-19-ethyl-9,13,18,25-tetramethyl-4-oxo-1,24,26,27-tetraza-23-indaheptacyclo[10.10.2.13,22.17,10.117,20.02,6.015,24]heptacosa-2,6,10(27),11,13,15,17(26),18,20,22(25)-decaen-8-yl]propanoyl]amino]acetic acid
• PubChem CID: 16689089
• Molecular Formula: C37H37ClInN5O6
• Molecular Weight: 798.00 g/mol
• Exact Mass: 797.15
• IUPAC Name: 2-[carboxymethyl-[3-[(8S,9S)-23-chloro-14-ethenyl-19-ethyl-9,13,18,25-tetramethyl-4-oxo-1,24,26,27-tetraza-23-indaheptacyclo[10.10.2.13,22.17,10.117,20.02,6.015,24]heptacosa-2,6,10(27),11,13,15,17(26),18,20,22(25)-decaen-8-yl]propanoyl]amino]acetic acid
• SMILES: C=Cc1c(C)/c2n3/c1=C\C1=N/C(=C\c4c(C)c5c(n4[In]3Cl)/C(=C3\N=C(/C=2)[C@@H](C)[C@@H]3CCC(=O)N(CC(=O)O)CC(=O)O)CC5=O)C(CC)=C1C
• InChI: InChI=1S/C37H39N5O6.ClH.In/c1-7-21-17(3)25-12-27-19(5)23(9-10-32(44)42(15-33(45)46)16-34(47)48)36(40-27)24-11-31(43)35-20(6)28(41-37(24)35)14-30-22(8-2)18(4)26(39-30)13-29(21)38-25;;/h7,12-14,19,23H,1,8-11,15-16H2,2-6H3,(H4,38,39,40,41,43,45,46,47,48);1H;/q;;+3/p-3/t19-,23-;;/m0../s1
• InChIKey: CFBDVRCIIFGLOL-HXTKCBNGSA-K
• XLogP: 4.06
• TPSA: 146.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	798.00
LogP ≤ 5	4.06
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[carboxymethyl-[3-[(8S,9S)-23-chloro-14-ethenyl-19-ethyl-9,13,18,25-tetramethyl-4-oxo-1,24,26,27-tetraza-23-indaheptacyclo[10.10.2.13,22.17,10.117,20.02,6.015,24]heptacosa-2,6,10(27),11,13,15,17(26),18,20,22(25)-decaen-8-yl]propanoyl]amino]acetic acid?

The IUPAC name of 2-[carboxymethyl-[3-[(8S,9S)-23-chloro-14-ethenyl-19-ethyl-9,13,18,25-tetramethyl-4-oxo-1,24,26,27-tetraza-23-indaheptacyclo[10.10.2.13,22.17,10.117,20.02,6.015,24]heptacosa-2,6,10(27),11,13,15,17(26),18,20,22(25)-decaen-8-yl]propanoyl]amino]acetic acid (CID 16689089) is 2-[carboxymethyl-[3-[(8S,9S)-23-chloro-14-ethenyl-19-ethyl-9,13,18,25-tetramethyl-4-oxo-1,24,26,27-tetraza-23-indaheptacyclo[10.10.2.13,22.17,10.117,20.02,6.015,24]heptacosa-2,6,10(27),11,13,15,17(26),18,20,22(25)-decaen-8-yl]propanoyl]amino]acetic acid.

What is the SMILES notation for 2-[carboxymethyl-[3-[(8S,9S)-23-chloro-14-ethenyl-19-ethyl-9,13,18,25-tetramethyl-4-oxo-1,24,26,27-tetraza-23-indaheptacyclo[10.10.2.13,22.17,10.117,20.02,6.015,24]heptacosa-2,6,10(27),11,13,15,17(26),18,20,22(25)-decaen-8-yl]propanoyl]amino]acetic acid?

The canonical SMILES for 2-[carboxymethyl-[3-[(8S,9S)-23-chloro-14-ethenyl-19-ethyl-9,13,18,25-tetramethyl-4-oxo-1,24,26,27-tetraza-23-indaheptacyclo[10.10.2.13,22.17,10.117,20.02,6.015,24]heptacosa-2,6,10(27),11,13,15,17(26),18,20,22(25)-decaen-8-yl]propanoyl]amino]acetic acid is C=Cc1c(C)/c2n3/c1=C\C1=N/C(=C\c4c(C)c5c(n4[In]3Cl)/C(=C3\N=C(/C=2)[C@@H](C)[C@@H]3CCC(=O)N(CC(=O)O)CC(=O)O)CC5=O)C(CC)=C1C.

What is the InChIKey of 2-[carboxymethyl-[3-[(8S,9S)-23-chloro-14-ethenyl-19-ethyl-9,13,18,25-tetramethyl-4-oxo-1,24,26,27-tetraza-23-indaheptacyclo[10.10.2.13,22.17,10.117,20.02,6.015,24]heptacosa-2,6,10(27),11,13,15,17(26),18,20,22(25)-decaen-8-yl]propanoyl]amino]acetic acid?

The InChIKey is CFBDVRCIIFGLOL-HXTKCBNGSA-K. The full InChI is InChI=1S/C37H39N5O6.ClH.In/c1-7-21-17(3)25-12-27-19(5)23(9-10-32(44)42(15-33(45)46)16-34(47)48)36(40-27)24-11-31(43)35-20(6)28(41-37(24)35)14-30-22(8-2)18(4)26(39-30)13-29(21)38-25;;/h7,12-14,19,23H,1,8-11,15-16H2,2-6H3,(H4,38,39,40,41,43,45,46,47,48);1H;/q;;+3/p-3/t19-,23-;;/m0../s1.

What are the key properties of 2-[carboxymethyl-[3-[(8S,9S)-23-chloro-14-ethenyl-19-ethyl-9,13,18,25-tetramethyl-4-oxo-1,24,26,27-tetraza-23-indaheptacyclo[10.10.2.13,22.17,10.117,20.02,6.015,24]heptacosa-2,6,10(27),11,13,15,17(26),18,20,22(25)-decaen-8-yl]propanoyl]amino]acetic acid?

2-[carboxymethyl-[3-[(8S,9S)-23-chloro-14-ethenyl-19-ethyl-9,13,18,25-tetramethyl-4-oxo-1,24,26,27-tetraza-23-indaheptacyclo[10.10.2.13,22.17,10.117,20.02,6.015,24]heptacosa-2,6,10(27),11,13,15,17(26),18,20,22(25)-decaen-8-yl]propanoyl]amino]acetic acid has a molecular weight of 798.00 g/mol, XLogP of 4.06, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[carboxymethyl-[3-[(8S,9S)-23-chloro-14-ethenyl-19-ethyl-9,13,18,25-tetramethyl-4-oxo-1,24,26,27-tetraza-23-indaheptacyclo[10.10.2.13,22.17,10.117,20.02,6.015,24]heptacosa-2,6,10(27),11,13,15,17(26),18,20,22(25)-decaen-8-yl]propanoyl]amino]acetic acid is sourced from PubChem (CID 16689089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).