2-[4-[2-[2-[[(5R,11S,17S,20S,23S,26S,29R)-23-(3-amino-3-oxopropyl)-26-benzyl-29-carbamoyl-5-(hexanoylamino)-20-[(1R)-1-hydroxyethyl]-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

C67H100N14O17S3 — CID 155479620

About 2-[4-[2-[2-[[(5R,11S,17S,20S,23S,26S,29R)-23-(3-amino-3-oxopropyl)-26-benzyl-29-carbamoyl-5-(hexanoylamino)-20-[(1R)-1-hydroxyethyl]-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-[[(5R,11S,17S,20S,23S,26S,29R)-23-(3-amino-3-oxopropyl)-26-benzyl-29-carbamoyl-5-(hexanoylamino)-20-[(1R)-1-hydroxyethyl]-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 155479620) has the molecular formula C67H100N14O17S3 and a molecular weight of 1469.82 g/mol. Its IUPAC name is 2-[4-[2-[2-[[(5R,11S,17S,20S,23S,26S,29R)-23-(3-amino-3-oxopropyl)-26-benzyl-29-carbamoyl-5-(hexanoylamino)-20-[(1R)-1-hydroxyethyl]-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-[[(5R,11S,17S,20S,23S,26S,29R)-23-(3-amino-3-oxopropyl)-26-benzyl-29-carbamoyl-5-(hexanoylamino)-20-[(1R)-1-hydroxyethyl]-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: 155479620
• Molecular Formula: C67H100N14O17S3
• Molecular Weight: 1469.82 g/mol
• Exact Mass: 1468.66
• IUPAC Name: 2-[4-[2-[2-[[(5R,11S,17S,20S,23S,26S,29R)-23-(3-amino-3-oxopropyl)-26-benzyl-29-carbamoyl-5-(hexanoylamino)-20-[(1R)-1-hydroxyethyl]-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: CCCCCC(=O)N[C@H]1CSCc2cc(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]([C@@H](C)O)NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C1=O
• InChI: InChI=1S/C67H100N14O17S3/c1-3-4-6-15-55(84)71-51-42-101-40-47-31-45(38-99-29-18-70-56(85)34-76-21-23-77(35-57(86)87)25-27-79(37-59(90)91)28-26-78(24-22-76)36-58(88)89)30-46(32-47)39-100-41-50(61(69)92)74-63(94)49(33-44-11-7-5-8-12-44)73-62(93)48(16-17-54(68)83)72-65(96)60(43(2)82)75-64(95)52-13-9-19-80(52)67(98)53-14-10-20-81(53)66(51)97/h5,7-8,11-12,30-32,43,48-53,60,82H,3-4,6,9-10,13-29,33-42H2,1-2H3,(H2,68,83)(H2,69,92)(H,70,85)(H,71,84)(H,72,96)(H,73,93)(H,74,94)(H,75,95)(H,86,87)(H,88,89)(H,90,91)/t43-,48+,49+,50+,51+,52+,53+,60+/m1/s1
• InChIKey: KAYPPJRHROTCDH-ZCDGVBLYSA-N
• XLogP: -1.65
• TPSA: 446.49 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 21
• Rotatable Bonds: 25
• Heavy Atoms: 101
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1469.82
LogP ≤ 5	-1.65
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	21

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-[2-[[(5R,11S,17S,20S,23S,26S,29R)-23-(3-amino-3-oxopropyl)-26-benzyl-29-carbamoyl-5-(hexanoylamino)-20-[(1R)-1-hydroxyethyl]-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-[[(5R,11S,17S,20S,23S,26S,29R)-23-(3-amino-3-oxopropyl)-26-benzyl-29-carbamoyl-5-(hexanoylamino)-20-[(1R)-1-hydroxyethyl]-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 155479620) is 2-[4-[2-[2-[[(5R,11S,17S,20S,23S,26S,29R)-23-(3-amino-3-oxopropyl)-26-benzyl-29-carbamoyl-5-(hexanoylamino)-20-[(1R)-1-hydroxyethyl]-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-[[(5R,11S,17S,20S,23S,26S,29R)-23-(3-amino-3-oxopropyl)-26-benzyl-29-carbamoyl-5-(hexanoylamino)-20-[(1R)-1-hydroxyethyl]-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-[[(5R,11S,17S,20S,23S,26S,29R)-23-(3-amino-3-oxopropyl)-26-benzyl-29-carbamoyl-5-(hexanoylamino)-20-[(1R)-1-hydroxyethyl]-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 CCCCCC(=O)N[C@H]1CSCc2cc(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]([C@@H](C)O)NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C1=O.

What is the InChIKey of 2-[4-[2-[2-[[(5R,11S,17S,20S,23S,26S,29R)-23-(3-amino-3-oxopropyl)-26-benzyl-29-carbamoyl-5-(hexanoylamino)-20-[(1R)-1-hydroxyethyl]-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 KAYPPJRHROTCDH-ZCDGVBLYSA-N. The full InChI is InChI=1S/C67H100N14O17S3/c1-3-4-6-15-55(84)71-51-42-101-40-47-31-45(38-99-29-18-70-56(85)34-76-21-23-77(35-57(86)87)25-27-79(37-59(90)91)28-26-78(24-22-76)36-58(88)89)30-46(32-47)39-100-41-50(61(69)92)74-63(94)49(33-44-11-7-5-8-12-44)73-62(93)48(16-17-54(68)83)72-65(96)60(43(2)82)75-64(95)52-13-9-19-80(52)67(98)53-14-10-20-81(53)66(51)97/h5,7-8,11-12,30-32,43,48-53,60,82H,3-4,6,9-10,13-29,33-42H2,1-2H3,(H2,68,83)(H2,69,92)(H,70,85)(H,71,84)(H,72,96)(H,73,93)(H,74,94)(H,75,95)(H,86,87)(H,88,89)(H,90,91)/t43-,48+,49+,50+,51+,52+,53+,60+/m1/s1.

What are the key properties of 2-[4-[2-[2-[[(5R,11S,17S,20S,23S,26S,29R)-23-(3-amino-3-oxopropyl)-26-benzyl-29-carbamoyl-5-(hexanoylamino)-20-[(1R)-1-hydroxyethyl]-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-[[(5R,11S,17S,20S,23S,26S,29R)-23-(3-amino-3-oxopropyl)-26-benzyl-29-carbamoyl-5-(hexanoylamino)-20-[(1R)-1-hydroxyethyl]-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 1469.82 g/mol, XLogP of -1.65, 25 rotatable bonds, 12 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[2-[2-[[(5R,11S,17S,20S,23S,26S,29R)-23-(3-amino-3-oxopropyl)-26-benzyl-29-carbamoyl-5-(hexanoylamino)-20-[(1R)-1-hydroxyethyl]-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 155479620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).