(2S)-2-[3-[(23S,24R)-14-ethyl-7,9,22,23-tetrakis(methoxycarbonyl)-4,10,15,24-tetramethyl-25,26,27,28-tetrazahexacyclo[16.6.1.13,6.18,11.113,16.019,24]octacosa-1,3,5,7,9,11(27),12,14,16,18(25),19,21-dodecaen-5-yl]propanoylamino]butanedioic acid

C45H47N5O13 — CID 127051920

About (2S)-2-[3-[(23S,24R)-14-ethyl-7,9,22,23-tetrakis(methoxycarbonyl)-4,10,15,24-tetramethyl-25,26,27,28-tetrazahexacyclo[16.6.1.13,6.18,11.113,16.019,24]octacosa-1,3,5,7,9,11(27),12,14,16,18(25),19,21-dodecaen-5-yl]propanoylamino]butanedioic acid

(2S)-2-[3-[(23S,24R)-14-ethyl-7,9,22,23-tetrakis(methoxycarbonyl)-4,10,15,24-tetramethyl-25,26,27,28-tetrazahexacyclo[16.6.1.13,6.18,11.113,16.019,24]octacosa-1,3,5,7,9,11(27),12,14,16,18(25),19,21-dodecaen-5-yl]propanoylamino]butanedioic acid (PubChem CID 127051920) has the molecular formula C45H47N5O13 and a molecular weight of 865.89 g/mol. Its IUPAC name is (2S)-2-[3-[(23S,24R)-14-ethyl-7,9,22,23-tetrakis(methoxycarbonyl)-4,10,15,24-tetramethyl-25,26,27,28-tetrazahexacyclo[16.6.1.13,6.18,11.113,16.019,24]octacosa-1,3,5,7,9,11(27),12,14,16,18(25),19,21-dodecaen-5-yl]propanoylamino]butanedioic acid.

Molecular Properties

• Compound Name: (2S)-2-[3-[(23S,24R)-14-ethyl-7,9,22,23-tetrakis(methoxycarbonyl)-4,10,15,24-tetramethyl-25,26,27,28-tetrazahexacyclo[16.6.1.13,6.18,11.113,16.019,24]octacosa-1,3,5,7,9,11(27),12,14,16,18(25),19,21-dodecaen-5-yl]propanoylamino]butanedioic acid
• PubChem CID: 127051920
• Molecular Formula: C45H47N5O13
• Molecular Weight: 865.89 g/mol
• Exact Mass: 865.32
• IUPAC Name: (2S)-2-[3-[(23S,24R)-14-ethyl-7,9,22,23-tetrakis(methoxycarbonyl)-4,10,15,24-tetramethyl-25,26,27,28-tetrazahexacyclo[16.6.1.13,6.18,11.113,16.019,24]octacosa-1,3,5,7,9,11(27),12,14,16,18(25),19,21-dodecaen-5-yl]propanoylamino]butanedioic acid
• SMILES: CCc1c(C)c2cc3nc(cc4[nH]c(c(CCC(=O)N[C@@H](CC(=O)O)C(=O)O)c4C)c(C(=O)OC)c4nc(cc1[nH]2)C(C)=C4C(=O)OC)[C@@]1(C)C3=CC=C(C(=O)OC)[C@H]1C(=O)OC
• InChI: InChI=1S/C45H47N5O13/c1-10-22-19(2)26-16-30-25-13-11-24(41(56)60-6)37(44(59)63-9)45(25,5)32(47-30)17-28-20(3)23(12-14-33(51)48-31(40(54)55)18-34(52)53)38(49-28)36(43(58)62-8)39-35(42(57)61-7)21(4)27(50-39)15-29(22)46-26/h11,13,15-17,31,37,46,49H,10,12,14,18H2,1-9H3,(H,48,51)(H,52,53)(H,54,55)/b26-16-,27-15-,28-17-,29-15-,30-16-,32-17-,38-36+,39-36+/t31-,37-,45+/m0/s1
• InChIKey: BJGNXLABZCVVOW-JIKQJFAWSA-N
• XLogP: 4.60
• TPSA: 266.26 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 13
• Rotatable Bonds: 12
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	865.89
LogP ≤ 5	4.60
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[3-[(23S,24R)-14-ethyl-7,9,22,23-tetrakis(methoxycarbonyl)-4,10,15,24-tetramethyl-25,26,27,28-tetrazahexacyclo[16.6.1.13,6.18,11.113,16.019,24]octacosa-1,3,5,7,9,11(27),12,14,16,18(25),19,21-dodecaen-5-yl]propanoylamino]butanedioic acid?

The IUPAC name of (2S)-2-[3-[(23S,24R)-14-ethyl-7,9,22,23-tetrakis(methoxycarbonyl)-4,10,15,24-tetramethyl-25,26,27,28-tetrazahexacyclo[16.6.1.13,6.18,11.113,16.019,24]octacosa-1,3,5,7,9,11(27),12,14,16,18(25),19,21-dodecaen-5-yl]propanoylamino]butanedioic acid (CID 127051920) is (2S)-2-[3-[(23S,24R)-14-ethyl-7,9,22,23-tetrakis(methoxycarbonyl)-4,10,15,24-tetramethyl-25,26,27,28-tetrazahexacyclo[16.6.1.13,6.18,11.113,16.019,24]octacosa-1,3,5,7,9,11(27),12,14,16,18(25),19,21-dodecaen-5-yl]propanoylamino]butanedioic acid.

What is the SMILES notation for (2S)-2-[3-[(23S,24R)-14-ethyl-7,9,22,23-tetrakis(methoxycarbonyl)-4,10,15,24-tetramethyl-25,26,27,28-tetrazahexacyclo[16.6.1.13,6.18,11.113,16.019,24]octacosa-1,3,5,7,9,11(27),12,14,16,18(25),19,21-dodecaen-5-yl]propanoylamino]butanedioic acid?

The canonical SMILES for (2S)-2-[3-[(23S,24R)-14-ethyl-7,9,22,23-tetrakis(methoxycarbonyl)-4,10,15,24-tetramethyl-25,26,27,28-tetrazahexacyclo[16.6.1.13,6.18,11.113,16.019,24]octacosa-1,3,5,7,9,11(27),12,14,16,18(25),19,21-dodecaen-5-yl]propanoylamino]butanedioic acid is CCc1c(C)c2cc3nc(cc4[nH]c(c(CCC(=O)N[C@@H](CC(=O)O)C(=O)O)c4C)c(C(=O)OC)c4nc(cc1[nH]2)C(C)=C4C(=O)OC)[C@@]1(C)C3=CC=C(C(=O)OC)[C@H]1C(=O)OC.

What is the InChIKey of (2S)-2-[3-[(23S,24R)-14-ethyl-7,9,22,23-tetrakis(methoxycarbonyl)-4,10,15,24-tetramethyl-25,26,27,28-tetrazahexacyclo[16.6.1.13,6.18,11.113,16.019,24]octacosa-1,3,5,7,9,11(27),12,14,16,18(25),19,21-dodecaen-5-yl]propanoylamino]butanedioic acid?

The InChIKey is BJGNXLABZCVVOW-JIKQJFAWSA-N. The full InChI is InChI=1S/C45H47N5O13/c1-10-22-19(2)26-16-30-25-13-11-24(41(56)60-6)37(44(59)63-9)45(25,5)32(47-30)17-28-20(3)23(12-14-33(51)48-31(40(54)55)18-34(52)53)38(49-28)36(43(58)62-8)39-35(42(57)61-7)21(4)27(50-39)15-29(22)46-26/h11,13,15-17,31,37,46,49H,10,12,14,18H2,1-9H3,(H,48,51)(H,52,53)(H,54,55)/b26-16-,27-15-,28-17-,29-15-,30-16-,32-17-,38-36+,39-36+/t31-,37-,45+/m0/s1.

What are the key properties of (2S)-2-[3-[(23S,24R)-14-ethyl-7,9,22,23-tetrakis(methoxycarbonyl)-4,10,15,24-tetramethyl-25,26,27,28-tetrazahexacyclo[16.6.1.13,6.18,11.113,16.019,24]octacosa-1,3,5,7,9,11(27),12,14,16,18(25),19,21-dodecaen-5-yl]propanoylamino]butanedioic acid?

(2S)-2-[3-[(23S,24R)-14-ethyl-7,9,22,23-tetrakis(methoxycarbonyl)-4,10,15,24-tetramethyl-25,26,27,28-tetrazahexacyclo[16.6.1.13,6.18,11.113,16.019,24]octacosa-1,3,5,7,9,11(27),12,14,16,18(25),19,21-dodecaen-5-yl]propanoylamino]butanedioic acid has a molecular weight of 865.89 g/mol, XLogP of 4.60, 12 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[3-[(23S,24R)-14-ethyl-7,9,22,23-tetrakis(methoxycarbonyl)-4,10,15,24-tetramethyl-25,26,27,28-tetrazahexacyclo[16.6.1.13,6.18,11.113,16.019,24]octacosa-1,3,5,7,9,11(27),12,14,16,18(25),19,21-dodecaen-5-yl]propanoylamino]butanedioic acid is sourced from PubChem (CID 127051920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).