(5R,11S,17S,20S,23S,26S,29R)-23-(3-amino-3-oxopropyl)-26-benzyl-35-[[5-[4,7-bis(carboxymethyl)-10-(2-hydroxyprop-2-enyl)-1,4,7,10-tetrazacyclododec-1-yl]-4-oxopentyl]sulfanylmethyl]-5-(hexanoylamino)-20-[(1R)-1-hydroxyethyl]-12,18,21,24,27-pentaoxo-3,31-dithia-7,13,19,22,25,28-hexazatetracyclo[31.3.1.07,11.013,17]heptatriaconta-1(37),33,35-triene-29-carboxylic acid

C69H104N12O16S3 — CID 167695612

About (5R,11S,17S,20S,23S,26S,29R)-23-(3-amino-3-oxopropyl)-26-benzyl-35-[[5-[4,7-bis(carboxymethyl)-10-(2-hydroxyprop-2-enyl)-1,4,7,10-tetrazacyclododec-1-yl]-4-oxopentyl]sulfanylmethyl]-5-(hexanoylamino)-20-[(1R)-1-hydroxyethyl]-12,18,21,24,27-pentaoxo-3,31-dithia-7,13,19,22,25,28-hexazatetracyclo[31.3.1.07,11.013,17]heptatriaconta-1(37),33,35-triene-29-carboxylic acid

(5R,11S,17S,20S,23S,26S,29R)-23-(3-amino-3-oxopropyl)-26-benzyl-35-[[5-[4,7-bis(carboxymethyl)-10-(2-hydroxyprop-2-enyl)-1,4,7,10-tetrazacyclododec-1-yl]-4-oxopentyl]sulfanylmethyl]-5-(hexanoylamino)-20-[(1R)-1-hydroxyethyl]-12,18,21,24,27-pentaoxo-3,31-dithia-7,13,19,22,25,28-hexazatetracyclo[31.3.1.07,11.013,17]heptatriaconta-1(37),33,35-triene-29-carboxylic acid (PubChem CID 167695612) has the molecular formula C69H104N12O16S3 and a molecular weight of 1453.86 g/mol. Its IUPAC name is (5R,11S,17S,20S,23S,26S,29R)-23-(3-amino-3-oxopropyl)-26-benzyl-35-[[5-[4,7-bis(carboxymethyl)-10-(2-hydroxyprop-2-enyl)-1,4,7,10-tetrazacyclododec-1-yl]-4-oxopentyl]sulfanylmethyl]-5-(hexanoylamino)-20-[(1R)-1-hydroxyethyl]-12,18,21,24,27-pentaoxo-3,31-dithia-7,13,19,22,25,28-hexazatetracyclo[31.3.1.07,11.013,17]heptatriaconta-1(37),33,35-triene-29-carboxylic acid.

Molecular Properties

• Compound Name: (5R,11S,17S,20S,23S,26S,29R)-23-(3-amino-3-oxopropyl)-26-benzyl-35-[[5-[4,7-bis(carboxymethyl)-10-(2-hydroxyprop-2-enyl)-1,4,7,10-tetrazacyclododec-1-yl]-4-oxopentyl]sulfanylmethyl]-5-(hexanoylamino)-20-[(1R)-1-hydroxyethyl]-12,18,21,24,27-pentaoxo-3,31-dithia-7,13,19,22,25,28-hexazatetracyclo[31.3.1.07,11.013,17]heptatriaconta-1(37),33,35-triene-29-carboxylic acid
• PubChem CID: 167695612
• Molecular Formula: C69H104N12O16S3
• Molecular Weight: 1453.86 g/mol
• Exact Mass: 1452.69
• IUPAC Name: (5R,11S,17S,20S,23S,26S,29R)-23-(3-amino-3-oxopropyl)-26-benzyl-35-[[5-[4,7-bis(carboxymethyl)-10-(2-hydroxyprop-2-enyl)-1,4,7,10-tetrazacyclododec-1-yl]-4-oxopentyl]sulfanylmethyl]-5-(hexanoylamino)-20-[(1R)-1-hydroxyethyl]-12,18,21,24,27-pentaoxo-3,31-dithia-7,13,19,22,25,28-hexazatetracyclo[31.3.1.07,11.013,17]heptatriaconta-1(37),33,35-triene-29-carboxylic acid
• SMILES: C=C(O)CN1CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)CCCSCc2cc3cc(c2)CSC[C@@H](C(=O)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]2CCCN2C[C@@H](NC(=O)CCCCC)CSC3)CC1
• InChI: InChI=1S/C69H104N12O16S3/c1-4-5-7-18-60(86)71-52-37-80-21-10-17-58(80)68(95)81-22-11-16-57(81)66(93)75-63(47(3)83)67(94)72-54(19-20-59(70)85)64(91)73-55(35-48-13-8-6-9-14-48)65(92)74-56(69(96)97)45-100-43-51-33-49(32-50(34-51)42-99-44-52)41-98-31-12-15-53(84)38-77-25-23-76(36-46(2)82)24-27-78(39-61(87)88)29-30-79(28-26-77)40-62(89)90/h6,8-9,13-14,32-34,47,52,54-58,63,82-83H,2,4-5,7,10-12,15-31,35-45H2,1,3H3,(H2,70,85)(H,71,86)(H,72,94)(H,73,91)(H,74,92)(H,75,93)(H,87,88)(H,89,90)(H,96,97)/t47-,52-,54+,55+,56+,57+,58+,63+/m1/s1
• InChIKey: GRBCZNALYDNHFJ-CGGSWQJDSA-N
• XLogP: 1.64
• TPSA: 394.53 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 21
• Rotatable Bonds: 26
• Heavy Atoms: 100
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1453.86
LogP ≤ 5	1.64
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5R,11S,17S,20S,23S,26S,29R)-23-(3-amino-3-oxopropyl)-26-benzyl-35-[[5-[4,7-bis(carboxymethyl)-10-(2-hydroxyprop-2-enyl)-1,4,7,10-tetrazacyclododec-1-yl]-4-oxopentyl]sulfanylmethyl]-5-(hexanoylamino)-20-[(1R)-1-hydroxyethyl]-12,18,21,24,27-pentaoxo-3,31-dithia-7,13,19,22,25,28-hexazatetracyclo[31.3.1.07,11.013,17]heptatriaconta-1(37),33,35-triene-29-carboxylic acid?

The IUPAC name of (5R,11S,17S,20S,23S,26S,29R)-23-(3-amino-3-oxopropyl)-26-benzyl-35-[[5-[4,7-bis(carboxymethyl)-10-(2-hydroxyprop-2-enyl)-1,4,7,10-tetrazacyclododec-1-yl]-4-oxopentyl]sulfanylmethyl]-5-(hexanoylamino)-20-[(1R)-1-hydroxyethyl]-12,18,21,24,27-pentaoxo-3,31-dithia-7,13,19,22,25,28-hexazatetracyclo[31.3.1.07,11.013,17]heptatriaconta-1(37),33,35-triene-29-carboxylic acid (CID 167695612) is (5R,11S,17S,20S,23S,26S,29R)-23-(3-amino-3-oxopropyl)-26-benzyl-35-[[5-[4,7-bis(carboxymethyl)-10-(2-hydroxyprop-2-enyl)-1,4,7,10-tetrazacyclododec-1-yl]-4-oxopentyl]sulfanylmethyl]-5-(hexanoylamino)-20-[(1R)-1-hydroxyethyl]-12,18,21,24,27-pentaoxo-3,31-dithia-7,13,19,22,25,28-hexazatetracyclo[31.3.1.07,11.013,17]heptatriaconta-1(37),33,35-triene-29-carboxylic acid.

What is the SMILES notation for (5R,11S,17S,20S,23S,26S,29R)-23-(3-amino-3-oxopropyl)-26-benzyl-35-[[5-[4,7-bis(carboxymethyl)-10-(2-hydroxyprop-2-enyl)-1,4,7,10-tetrazacyclododec-1-yl]-4-oxopentyl]sulfanylmethyl]-5-(hexanoylamino)-20-[(1R)-1-hydroxyethyl]-12,18,21,24,27-pentaoxo-3,31-dithia-7,13,19,22,25,28-hexazatetracyclo[31.3.1.07,11.013,17]heptatriaconta-1(37),33,35-triene-29-carboxylic acid?

The canonical SMILES for (5R,11S,17S,20S,23S,26S,29R)-23-(3-amino-3-oxopropyl)-26-benzyl-35-[[5-[4,7-bis(carboxymethyl)-10-(2-hydroxyprop-2-enyl)-1,4,7,10-tetrazacyclododec-1-yl]-4-oxopentyl]sulfanylmethyl]-5-(hexanoylamino)-20-[(1R)-1-hydroxyethyl]-12,18,21,24,27-pentaoxo-3,31-dithia-7,13,19,22,25,28-hexazatetracyclo[31.3.1.07,11.013,17]heptatriaconta-1(37),33,35-triene-29-carboxylic acid is C=C(O)CN1CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)CCCSCc2cc3cc(c2)CSC[C@@H](C(=O)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]2CCCN2C[C@@H](NC(=O)CCCCC)CSC3)CC1.

What is the InChIKey of (5R,11S,17S,20S,23S,26S,29R)-23-(3-amino-3-oxopropyl)-26-benzyl-35-[[5-[4,7-bis(carboxymethyl)-10-(2-hydroxyprop-2-enyl)-1,4,7,10-tetrazacyclododec-1-yl]-4-oxopentyl]sulfanylmethyl]-5-(hexanoylamino)-20-[(1R)-1-hydroxyethyl]-12,18,21,24,27-pentaoxo-3,31-dithia-7,13,19,22,25,28-hexazatetracyclo[31.3.1.07,11.013,17]heptatriaconta-1(37),33,35-triene-29-carboxylic acid?

The InChIKey is GRBCZNALYDNHFJ-CGGSWQJDSA-N. The full InChI is InChI=1S/C69H104N12O16S3/c1-4-5-7-18-60(86)71-52-37-80-21-10-17-58(80)68(95)81-22-11-16-57(81)66(93)75-63(47(3)83)67(94)72-54(19-20-59(70)85)64(91)73-55(35-48-13-8-6-9-14-48)65(92)74-56(69(96)97)45-100-43-51-33-49(32-50(34-51)42-99-44-52)41-98-31-12-15-53(84)38-77-25-23-76(36-46(2)82)24-27-78(39-61(87)88)29-30-79(28-26-77)40-62(89)90/h6,8-9,13-14,32-34,47,52,54-58,63,82-83H,2,4-5,7,10-12,15-31,35-45H2,1,3H3,(H2,70,85)(H,71,86)(H,72,94)(H,73,91)(H,74,92)(H,75,93)(H,87,88)(H,89,90)(H,96,97)/t47-,52-,54+,55+,56+,57+,58+,63+/m1/s1.

What are the key properties of (5R,11S,17S,20S,23S,26S,29R)-23-(3-amino-3-oxopropyl)-26-benzyl-35-[[5-[4,7-bis(carboxymethyl)-10-(2-hydroxyprop-2-enyl)-1,4,7,10-tetrazacyclododec-1-yl]-4-oxopentyl]sulfanylmethyl]-5-(hexanoylamino)-20-[(1R)-1-hydroxyethyl]-12,18,21,24,27-pentaoxo-3,31-dithia-7,13,19,22,25,28-hexazatetracyclo[31.3.1.07,11.013,17]heptatriaconta-1(37),33,35-triene-29-carboxylic acid?

(5R,11S,17S,20S,23S,26S,29R)-23-(3-amino-3-oxopropyl)-26-benzyl-35-[[5-[4,7-bis(carboxymethyl)-10-(2-hydroxyprop-2-enyl)-1,4,7,10-tetrazacyclododec-1-yl]-4-oxopentyl]sulfanylmethyl]-5-(hexanoylamino)-20-[(1R)-1-hydroxyethyl]-12,18,21,24,27-pentaoxo-3,31-dithia-7,13,19,22,25,28-hexazatetracyclo[31.3.1.07,11.013,17]heptatriaconta-1(37),33,35-triene-29-carboxylic acid has a molecular weight of 1453.86 g/mol, XLogP of 1.64, 26 rotatable bonds, 11 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for (5R,11S,17S,20S,23S,26S,29R)-23-(3-amino-3-oxopropyl)-26-benzyl-35-[[5-[4,7-bis(carboxymethyl)-10-(2-hydroxyprop-2-enyl)-1,4,7,10-tetrazacyclododec-1-yl]-4-oxopentyl]sulfanylmethyl]-5-(hexanoylamino)-20-[(1R)-1-hydroxyethyl]-12,18,21,24,27-pentaoxo-3,31-dithia-7,13,19,22,25,28-hexazatetracyclo[31.3.1.07,11.013,17]heptatriaconta-1(37),33,35-triene-29-carboxylic acid is sourced from PubChem (CID 167695612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).