2-[4-[5-[[(5R,11S,17S,20S,23S,26S)-23-(3-amino-3-oxopropyl)-26-benzyl-20-[(1R)-1-hydroxyethyl]-6,12,18,21,24,27-hexaoxo-5-(2-oxoheptyl)-3,31-dithia-7,13,19,22,25-pentazatetracyclo[31.3.1.07,11.013,17]heptatriaconta-1(36),33(37),34-trien-35-yl]methylsulfanyl]-2-oxopentyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid

C69H102N10O16S3 — CID 167583554

About 2-[4-[5-[[(5R,11S,17S,20S,23S,26S)-23-(3-amino-3-oxopropyl)-26-benzyl-20-[(1R)-1-hydroxyethyl]-6,12,18,21,24,27-hexaoxo-5-(2-oxoheptyl)-3,31-dithia-7,13,19,22,25-pentazatetracyclo[31.3.1.07,11.013,17]heptatriaconta-1(36),33(37),34-trien-35-yl]methylsulfanyl]-2-oxopentyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid

2-[4-[5-[[(5R,11S,17S,20S,23S,26S)-23-(3-amino-3-oxopropyl)-26-benzyl-20-[(1R)-1-hydroxyethyl]-6,12,18,21,24,27-hexaoxo-5-(2-oxoheptyl)-3,31-dithia-7,13,19,22,25-pentazatetracyclo[31.3.1.07,11.013,17]heptatriaconta-1(36),33(37),34-trien-35-yl]methylsulfanyl]-2-oxopentyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid (PubChem CID 167583554) has the molecular formula C69H102N10O16S3 and a molecular weight of 1423.83 g/mol. Its IUPAC name is 2-[4-[5-[[(5R,11S,17S,20S,23S,26S)-23-(3-amino-3-oxopropyl)-26-benzyl-20-[(1R)-1-hydroxyethyl]-6,12,18,21,24,27-hexaoxo-5-(2-oxoheptyl)-3,31-dithia-7,13,19,22,25-pentazatetracyclo[31.3.1.07,11.013,17]heptatriaconta-1(36),33(37),34-trien-35-yl]methylsulfanyl]-2-oxopentyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[4-[5-[[(5R,11S,17S,20S,23S,26S)-23-(3-amino-3-oxopropyl)-26-benzyl-20-[(1R)-1-hydroxyethyl]-6,12,18,21,24,27-hexaoxo-5-(2-oxoheptyl)-3,31-dithia-7,13,19,22,25-pentazatetracyclo[31.3.1.07,11.013,17]heptatriaconta-1(36),33(37),34-trien-35-yl]methylsulfanyl]-2-oxopentyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
• PubChem CID: 167583554
• Molecular Formula: C69H102N10O16S3
• Molecular Weight: 1423.83 g/mol
• Exact Mass: 1422.66
• IUPAC Name: 2-[4-[5-[[(5R,11S,17S,20S,23S,26S)-23-(3-amino-3-oxopropyl)-26-benzyl-20-[(1R)-1-hydroxyethyl]-6,12,18,21,24,27-hexaoxo-5-(2-oxoheptyl)-3,31-dithia-7,13,19,22,25-pentazatetracyclo[31.3.1.07,11.013,17]heptatriaconta-1(36),33(37),34-trien-35-yl]methylsulfanyl]-2-oxopentyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
• SMILES: CCCCCC(=O)C[C@H]1CSCc2cc(CSCCCC(=O)CN3CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC3)cc(c2)CSCCCC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C1=O
• InChI: InChI=1S/C69H102N10O16S3/c1-3-4-6-15-53(81)38-52-46-98-45-51-35-49(43-96-32-11-16-54(82)39-74-24-26-75(40-61(85)86)28-30-77(42-63(89)90)31-29-76(27-25-74)41-62(87)88)34-50(36-51)44-97-33-12-19-59(83)56(37-48-13-7-5-8-14-48)72-65(91)55(20-21-60(70)84)71-67(93)64(47(2)80)73-66(92)57-17-9-22-78(57)69(95)58-18-10-23-79(58)68(52)94/h5,7-8,13-14,34-36,47,52,55-58,64,80H,3-4,6,9-12,15-33,37-46H2,1-2H3,(H2,70,84)(H,71,93)(H,72,91)(H,73,92)(H,85,86)(H,87,88)(H,89,90)/t47-,52+,55+,56+,57+,58+,64+/m1/s1
• InChIKey: HMLKGAYDQYJLPR-LJFVZCCFSA-N
• XLogP: 3.05
• TPSA: 367.31 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 20
• Rotatable Bonds: 26
• Heavy Atoms: 98
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1423.83
LogP ≤ 5	3.05
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[5-[[(5R,11S,17S,20S,23S,26S)-23-(3-amino-3-oxopropyl)-26-benzyl-20-[(1R)-1-hydroxyethyl]-6,12,18,21,24,27-hexaoxo-5-(2-oxoheptyl)-3,31-dithia-7,13,19,22,25-pentazatetracyclo[31.3.1.07,11.013,17]heptatriaconta-1(36),33(37),34-trien-35-yl]methylsulfanyl]-2-oxopentyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?

The IUPAC name of 2-[4-[5-[[(5R,11S,17S,20S,23S,26S)-23-(3-amino-3-oxopropyl)-26-benzyl-20-[(1R)-1-hydroxyethyl]-6,12,18,21,24,27-hexaoxo-5-(2-oxoheptyl)-3,31-dithia-7,13,19,22,25-pentazatetracyclo[31.3.1.07,11.013,17]heptatriaconta-1(36),33(37),34-trien-35-yl]methylsulfanyl]-2-oxopentyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid (CID 167583554) is 2-[4-[5-[[(5R,11S,17S,20S,23S,26S)-23-(3-amino-3-oxopropyl)-26-benzyl-20-[(1R)-1-hydroxyethyl]-6,12,18,21,24,27-hexaoxo-5-(2-oxoheptyl)-3,31-dithia-7,13,19,22,25-pentazatetracyclo[31.3.1.07,11.013,17]heptatriaconta-1(36),33(37),34-trien-35-yl]methylsulfanyl]-2-oxopentyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid.

What is the SMILES notation for 2-[4-[5-[[(5R,11S,17S,20S,23S,26S)-23-(3-amino-3-oxopropyl)-26-benzyl-20-[(1R)-1-hydroxyethyl]-6,12,18,21,24,27-hexaoxo-5-(2-oxoheptyl)-3,31-dithia-7,13,19,22,25-pentazatetracyclo[31.3.1.07,11.013,17]heptatriaconta-1(36),33(37),34-trien-35-yl]methylsulfanyl]-2-oxopentyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?

The canonical SMILES for 2-[4-[5-[[(5R,11S,17S,20S,23S,26S)-23-(3-amino-3-oxopropyl)-26-benzyl-20-[(1R)-1-hydroxyethyl]-6,12,18,21,24,27-hexaoxo-5-(2-oxoheptyl)-3,31-dithia-7,13,19,22,25-pentazatetracyclo[31.3.1.07,11.013,17]heptatriaconta-1(36),33(37),34-trien-35-yl]methylsulfanyl]-2-oxopentyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid is CCCCCC(=O)C[C@H]1CSCc2cc(CSCCCC(=O)CN3CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC3)cc(c2)CSCCCC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C1=O.

What is the InChIKey of 2-[4-[5-[[(5R,11S,17S,20S,23S,26S)-23-(3-amino-3-oxopropyl)-26-benzyl-20-[(1R)-1-hydroxyethyl]-6,12,18,21,24,27-hexaoxo-5-(2-oxoheptyl)-3,31-dithia-7,13,19,22,25-pentazatetracyclo[31.3.1.07,11.013,17]heptatriaconta-1(36),33(37),34-trien-35-yl]methylsulfanyl]-2-oxopentyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?

The InChIKey is HMLKGAYDQYJLPR-LJFVZCCFSA-N. The full InChI is InChI=1S/C69H102N10O16S3/c1-3-4-6-15-53(81)38-52-46-98-45-51-35-49(43-96-32-11-16-54(82)39-74-24-26-75(40-61(85)86)28-30-77(42-63(89)90)31-29-76(27-25-74)41-62(87)88)34-50(36-51)44-97-33-12-19-59(83)56(37-48-13-7-5-8-14-48)72-65(91)55(20-21-60(70)84)71-67(93)64(47(2)80)73-66(92)57-17-9-22-78(57)69(95)58-18-10-23-79(58)68(52)94/h5,7-8,13-14,34-36,47,52,55-58,64,80H,3-4,6,9-12,15-33,37-46H2,1-2H3,(H2,70,84)(H,71,93)(H,72,91)(H,73,92)(H,85,86)(H,87,88)(H,89,90)/t47-,52+,55+,56+,57+,58+,64+/m1/s1.

What are the key properties of 2-[4-[5-[[(5R,11S,17S,20S,23S,26S)-23-(3-amino-3-oxopropyl)-26-benzyl-20-[(1R)-1-hydroxyethyl]-6,12,18,21,24,27-hexaoxo-5-(2-oxoheptyl)-3,31-dithia-7,13,19,22,25-pentazatetracyclo[31.3.1.07,11.013,17]heptatriaconta-1(36),33(37),34-trien-35-yl]methylsulfanyl]-2-oxopentyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?

2-[4-[5-[[(5R,11S,17S,20S,23S,26S)-23-(3-amino-3-oxopropyl)-26-benzyl-20-[(1R)-1-hydroxyethyl]-6,12,18,21,24,27-hexaoxo-5-(2-oxoheptyl)-3,31-dithia-7,13,19,22,25-pentazatetracyclo[31.3.1.07,11.013,17]heptatriaconta-1(36),33(37),34-trien-35-yl]methylsulfanyl]-2-oxopentyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid has a molecular weight of 1423.83 g/mol, XLogP of 3.05, 26 rotatable bonds, 8 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[5-[[(5R,11S,17S,20S,23S,26S)-23-(3-amino-3-oxopropyl)-26-benzyl-20-[(1R)-1-hydroxyethyl]-6,12,18,21,24,27-hexaoxo-5-(2-oxoheptyl)-3,31-dithia-7,13,19,22,25-pentazatetracyclo[31.3.1.07,11.013,17]heptatriaconta-1(36),33(37),34-trien-35-yl]methylsulfanyl]-2-oxopentyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid is sourced from PubChem (CID 167583554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).