2-[4-(2-amino-2-oxoethyl)-10-[2-[2-[[(11S,17S,20S,23S,26S)-23-(3-amino-3-oxopropyl)-26-benzyl-20-ethyl-6,12,18,21,24,27-hexaoxo-3,31-dithia-7,13,19,22,25,28-hexazatetracyclo[31.3.1.07,11.013,17]heptatriaconta-1(37),33,35-trien-35-yl]methylsulfanyl]ethylamino]-2-oxoethyl]-7-(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid

C60H89N13O13S3 — CID 167166724

About 2-[4-(2-amino-2-oxoethyl)-10-[2-[2-[[(11S,17S,20S,23S,26S)-23-(3-amino-3-oxopropyl)-26-benzyl-20-ethyl-6,12,18,21,24,27-hexaoxo-3,31-dithia-7,13,19,22,25,28-hexazatetracyclo[31.3.1.07,11.013,17]heptatriaconta-1(37),33,35-trien-35-yl]methylsulfanyl]ethylamino]-2-oxoethyl]-7-(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid

2-[4-(2-amino-2-oxoethyl)-10-[2-[2-[[(11S,17S,20S,23S,26S)-23-(3-amino-3-oxopropyl)-26-benzyl-20-ethyl-6,12,18,21,24,27-hexaoxo-3,31-dithia-7,13,19,22,25,28-hexazatetracyclo[31.3.1.07,11.013,17]heptatriaconta-1(37),33,35-trien-35-yl]methylsulfanyl]ethylamino]-2-oxoethyl]-7-(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid (PubChem CID 167166724) has the molecular formula C60H89N13O13S3 and a molecular weight of 1296.65 g/mol. Its IUPAC name is 2-[4-(2-amino-2-oxoethyl)-10-[2-[2-[[(11S,17S,20S,23S,26S)-23-(3-amino-3-oxopropyl)-26-benzyl-20-ethyl-6,12,18,21,24,27-hexaoxo-3,31-dithia-7,13,19,22,25,28-hexazatetracyclo[31.3.1.07,11.013,17]heptatriaconta-1(37),33,35-trien-35-yl]methylsulfanyl]ethylamino]-2-oxoethyl]-7-(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[4-(2-amino-2-oxoethyl)-10-[2-[2-[[(11S,17S,20S,23S,26S)-23-(3-amino-3-oxopropyl)-26-benzyl-20-ethyl-6,12,18,21,24,27-hexaoxo-3,31-dithia-7,13,19,22,25,28-hexazatetracyclo[31.3.1.07,11.013,17]heptatriaconta-1(37),33,35-trien-35-yl]methylsulfanyl]ethylamino]-2-oxoethyl]-7-(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
• PubChem CID: 167166724
• Molecular Formula: C60H89N13O13S3
• Molecular Weight: 1296.65 g/mol
• Exact Mass: 1295.59
• IUPAC Name: 2-[4-(2-amino-2-oxoethyl)-10-[2-[2-[[(11S,17S,20S,23S,26S)-23-(3-amino-3-oxopropyl)-26-benzyl-20-ethyl-6,12,18,21,24,27-hexaoxo-3,31-dithia-7,13,19,22,25,28-hexazatetracyclo[31.3.1.07,11.013,17]heptatriaconta-1(37),33,35-trien-35-yl]methylsulfanyl]ethylamino]-2-oxoethyl]-7-(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
• SMILES: CC[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)CCSCc2cc(CSCCNC(=O)CN3CCN(CC(=O)O)CCN(CC(N)=O)CCN(CC(=O)O)CC3)cc(c2)CSCCNC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCC(N)=O)NC1=O
• InChI: InChI=1S/C60H89N13O13S3/c1-2-45-57(83)66-46(12-13-50(61)74)58(84)67-47(33-41-8-4-3-5-9-41)56(82)64-16-29-89-40-44-31-42(38-87-27-14-53(77)72-17-7-11-49(72)60(86)73-18-6-10-48(73)59(85)65-45)30-43(32-44)39-88-28-15-63-52(76)35-69-21-25-70(36-54(78)79)23-19-68(34-51(62)75)20-24-71(26-22-69)37-55(80)81/h3-5,8-9,30-32,45-49H,2,6-7,10-29,33-40H2,1H3,(H2,61,74)(H2,62,75)(H,63,76)(H,64,82)(H,65,85)(H,66,83)(H,67,84)(H,78,79)(H,80,81)/t45-,46-,47-,48-,49-/m0/s1
• InChIKey: ICJCPJWNCXAJGN-SAVBYNOOSA-N
• XLogP: -0.75
• TPSA: 359.86 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 18
• Rotatable Bonds: 19
• Heavy Atoms: 89
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1296.65
LogP ≤ 5	-0.75
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-amino-2-oxoethyl)-10-[2-[2-[[(11S,17S,20S,23S,26S)-23-(3-amino-3-oxopropyl)-26-benzyl-20-ethyl-6,12,18,21,24,27-hexaoxo-3,31-dithia-7,13,19,22,25,28-hexazatetracyclo[31.3.1.07,11.013,17]heptatriaconta-1(37),33,35-trien-35-yl]methylsulfanyl]ethylamino]-2-oxoethyl]-7-(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?

The IUPAC name of 2-[4-(2-amino-2-oxoethyl)-10-[2-[2-[[(11S,17S,20S,23S,26S)-23-(3-amino-3-oxopropyl)-26-benzyl-20-ethyl-6,12,18,21,24,27-hexaoxo-3,31-dithia-7,13,19,22,25,28-hexazatetracyclo[31.3.1.07,11.013,17]heptatriaconta-1(37),33,35-trien-35-yl]methylsulfanyl]ethylamino]-2-oxoethyl]-7-(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid (CID 167166724) is 2-[4-(2-amino-2-oxoethyl)-10-[2-[2-[[(11S,17S,20S,23S,26S)-23-(3-amino-3-oxopropyl)-26-benzyl-20-ethyl-6,12,18,21,24,27-hexaoxo-3,31-dithia-7,13,19,22,25,28-hexazatetracyclo[31.3.1.07,11.013,17]heptatriaconta-1(37),33,35-trien-35-yl]methylsulfanyl]ethylamino]-2-oxoethyl]-7-(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid.

What is the SMILES notation for 2-[4-(2-amino-2-oxoethyl)-10-[2-[2-[[(11S,17S,20S,23S,26S)-23-(3-amino-3-oxopropyl)-26-benzyl-20-ethyl-6,12,18,21,24,27-hexaoxo-3,31-dithia-7,13,19,22,25,28-hexazatetracyclo[31.3.1.07,11.013,17]heptatriaconta-1(37),33,35-trien-35-yl]methylsulfanyl]ethylamino]-2-oxoethyl]-7-(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?

The canonical SMILES for 2-[4-(2-amino-2-oxoethyl)-10-[2-[2-[[(11S,17S,20S,23S,26S)-23-(3-amino-3-oxopropyl)-26-benzyl-20-ethyl-6,12,18,21,24,27-hexaoxo-3,31-dithia-7,13,19,22,25,28-hexazatetracyclo[31.3.1.07,11.013,17]heptatriaconta-1(37),33,35-trien-35-yl]methylsulfanyl]ethylamino]-2-oxoethyl]-7-(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid is CC[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)CCSCc2cc(CSCCNC(=O)CN3CCN(CC(=O)O)CCN(CC(N)=O)CCN(CC(=O)O)CC3)cc(c2)CSCCNC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCC(N)=O)NC1=O.

What is the InChIKey of 2-[4-(2-amino-2-oxoethyl)-10-[2-[2-[[(11S,17S,20S,23S,26S)-23-(3-amino-3-oxopropyl)-26-benzyl-20-ethyl-6,12,18,21,24,27-hexaoxo-3,31-dithia-7,13,19,22,25,28-hexazatetracyclo[31.3.1.07,11.013,17]heptatriaconta-1(37),33,35-trien-35-yl]methylsulfanyl]ethylamino]-2-oxoethyl]-7-(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?

The InChIKey is ICJCPJWNCXAJGN-SAVBYNOOSA-N. The full InChI is InChI=1S/C60H89N13O13S3/c1-2-45-57(83)66-46(12-13-50(61)74)58(84)67-47(33-41-8-4-3-5-9-41)56(82)64-16-29-89-40-44-31-42(38-87-27-14-53(77)72-17-7-11-49(72)60(86)73-18-6-10-48(73)59(85)65-45)30-43(32-44)39-88-28-15-63-52(76)35-69-21-25-70(36-54(78)79)23-19-68(34-51(62)75)20-24-71(26-22-69)37-55(80)81/h3-5,8-9,30-32,45-49H,2,6-7,10-29,33-40H2,1H3,(H2,61,74)(H2,62,75)(H,63,76)(H,64,82)(H,65,85)(H,66,83)(H,67,84)(H,78,79)(H,80,81)/t45-,46-,47-,48-,49-/m0/s1.

What are the key properties of 2-[4-(2-amino-2-oxoethyl)-10-[2-[2-[[(11S,17S,20S,23S,26S)-23-(3-amino-3-oxopropyl)-26-benzyl-20-ethyl-6,12,18,21,24,27-hexaoxo-3,31-dithia-7,13,19,22,25,28-hexazatetracyclo[31.3.1.07,11.013,17]heptatriaconta-1(37),33,35-trien-35-yl]methylsulfanyl]ethylamino]-2-oxoethyl]-7-(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?

2-[4-(2-amino-2-oxoethyl)-10-[2-[2-[[(11S,17S,20S,23S,26S)-23-(3-amino-3-oxopropyl)-26-benzyl-20-ethyl-6,12,18,21,24,27-hexaoxo-3,31-dithia-7,13,19,22,25,28-hexazatetracyclo[31.3.1.07,11.013,17]heptatriaconta-1(37),33,35-trien-35-yl]methylsulfanyl]ethylamino]-2-oxoethyl]-7-(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid has a molecular weight of 1296.65 g/mol, XLogP of -0.75, 19 rotatable bonds, 9 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(2-amino-2-oxoethyl)-10-[2-[2-[[(11S,17S,20S,23S,26S)-23-(3-amino-3-oxopropyl)-26-benzyl-20-ethyl-6,12,18,21,24,27-hexaoxo-3,31-dithia-7,13,19,22,25,28-hexazatetracyclo[31.3.1.07,11.013,17]heptatriaconta-1(37),33,35-trien-35-yl]methylsulfanyl]ethylamino]-2-oxoethyl]-7-(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid is sourced from PubChem (CID 167166724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).