2-[4-[2-[2-[[(11S,17S,20S,23S,26S,29R)-23-(3-amino-3-oxopropyl)-26-benzyl-5-(butylcarbamoyliminomethyl)-29-carbamoyl-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]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid

C67H99N15O16S3 — CID 167166696

About 2-[4-[2-[2-[[(11S,17S,20S,23S,26S,29R)-23-(3-amino-3-oxopropyl)-26-benzyl-5-(butylcarbamoyliminomethyl)-29-carbamoyl-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]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid

2-[4-[2-[2-[[(11S,17S,20S,23S,26S,29R)-23-(3-amino-3-oxopropyl)-26-benzyl-5-(butylcarbamoyliminomethyl)-29-carbamoyl-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]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid (PubChem CID 167166696) has the molecular formula C67H99N15O16S3 and a molecular weight of 1466.82 g/mol. Its IUPAC name is 2-[4-[2-[2-[[(11S,17S,20S,23S,26S,29R)-23-(3-amino-3-oxopropyl)-26-benzyl-5-(butylcarbamoyliminomethyl)-29-carbamoyl-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]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[4-[2-[2-[[(11S,17S,20S,23S,26S,29R)-23-(3-amino-3-oxopropyl)-26-benzyl-5-(butylcarbamoyliminomethyl)-29-carbamoyl-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]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
• PubChem CID: 167166696
• Molecular Formula: C67H99N15O16S3
• Molecular Weight: 1466.82 g/mol
• Exact Mass: 1465.66
• IUPAC Name: 2-[4-[2-[2-[[(11S,17S,20S,23S,26S,29R)-23-(3-amino-3-oxopropyl)-26-benzyl-5-(butylcarbamoyliminomethyl)-29-carbamoyl-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]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
• SMILES: CCCCNC(=O)N=CC1CSCc2cc(CSCCNC(=O)CN3CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC3)cc(c2)CSC[C@@H](C(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC)NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C1=O
• InChI: InChI=1S/C67H99N15O16S3/c1-3-5-17-71-67(98)72-34-48-42-100-40-46-30-45(39-99-29-18-70-56(84)35-77-21-23-78(36-57(85)86)25-27-80(38-59(89)90)28-26-79(24-22-77)37-58(87)88)31-47(32-46)41-101-43-52(60(69)91)76-63(94)51(33-44-11-7-6-8-12-44)75-62(93)50(15-16-55(68)83)74-61(92)49(4-2)73-64(95)53-13-9-19-81(53)66(97)54-14-10-20-82(54)65(48)96/h6-8,11-12,30-32,34,48-54H,3-5,9-10,13-29,33,35-43H2,1-2H3,(H2,68,83)(H2,69,91)(H,70,84)(H,71,98)(H,73,95)(H,74,92)(H,75,93)(H,76,94)(H,85,86)(H,87,88)(H,89,90)/t48?,49-,50-,51-,52-,53-,54-/m0/s1
• InChIKey: NHVHJWNXCPFBDL-PJLVIUCPSA-N
• XLogP: -0.49
• TPSA: 438.62 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 20
• Rotatable Bonds: 24
• Heavy Atoms: 101
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1466.82
LogP ≤ 5	-0.49
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[2-[[(11S,17S,20S,23S,26S,29R)-23-(3-amino-3-oxopropyl)-26-benzyl-5-(butylcarbamoyliminomethyl)-29-carbamoyl-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]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?

The IUPAC name of 2-[4-[2-[2-[[(11S,17S,20S,23S,26S,29R)-23-(3-amino-3-oxopropyl)-26-benzyl-5-(butylcarbamoyliminomethyl)-29-carbamoyl-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]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid (CID 167166696) is 2-[4-[2-[2-[[(11S,17S,20S,23S,26S,29R)-23-(3-amino-3-oxopropyl)-26-benzyl-5-(butylcarbamoyliminomethyl)-29-carbamoyl-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]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid.

What is the SMILES notation for 2-[4-[2-[2-[[(11S,17S,20S,23S,26S,29R)-23-(3-amino-3-oxopropyl)-26-benzyl-5-(butylcarbamoyliminomethyl)-29-carbamoyl-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]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?

The canonical SMILES for 2-[4-[2-[2-[[(11S,17S,20S,23S,26S,29R)-23-(3-amino-3-oxopropyl)-26-benzyl-5-(butylcarbamoyliminomethyl)-29-carbamoyl-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]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid is CCCCNC(=O)N=CC1CSCc2cc(CSCCNC(=O)CN3CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC3)cc(c2)CSC[C@@H](C(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC)NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C1=O.

What is the InChIKey of 2-[4-[2-[2-[[(11S,17S,20S,23S,26S,29R)-23-(3-amino-3-oxopropyl)-26-benzyl-5-(butylcarbamoyliminomethyl)-29-carbamoyl-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]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?

The InChIKey is NHVHJWNXCPFBDL-PJLVIUCPSA-N. The full InChI is InChI=1S/C67H99N15O16S3/c1-3-5-17-71-67(98)72-34-48-42-100-40-46-30-45(39-99-29-18-70-56(84)35-77-21-23-78(36-57(85)86)25-27-80(38-59(89)90)28-26-79(24-22-77)37-58(87)88)31-47(32-46)41-101-43-52(60(69)91)76-63(94)51(33-44-11-7-6-8-12-44)75-62(93)50(15-16-55(68)83)74-61(92)49(4-2)73-64(95)53-13-9-19-81(53)66(97)54-14-10-20-82(54)65(48)96/h6-8,11-12,30-32,34,48-54H,3-5,9-10,13-29,33,35-43H2,1-2H3,(H2,68,83)(H2,69,91)(H,70,84)(H,71,98)(H,73,95)(H,74,92)(H,75,93)(H,76,94)(H,85,86)(H,87,88)(H,89,90)/t48?,49-,50-,51-,52-,53-,54-/m0/s1.

What are the key properties of 2-[4-[2-[2-[[(11S,17S,20S,23S,26S,29R)-23-(3-amino-3-oxopropyl)-26-benzyl-5-(butylcarbamoyliminomethyl)-29-carbamoyl-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]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?

2-[4-[2-[2-[[(11S,17S,20S,23S,26S,29R)-23-(3-amino-3-oxopropyl)-26-benzyl-5-(butylcarbamoyliminomethyl)-29-carbamoyl-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]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid has a molecular weight of 1466.82 g/mol, XLogP of -0.49, 24 rotatable bonds, 11 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[2-[2-[[(11S,17S,20S,23S,26S,29R)-23-(3-amino-3-oxopropyl)-26-benzyl-5-(butylcarbamoyliminomethyl)-29-carbamoyl-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]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid is sourced from PubChem (CID 167166696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).