2-[[(5R,11S,17S,20S,23S,26S,29R)-23-(3-amino-3-oxopropyl)-26-benzyl-5-(hexanoylamino)-20-[(1R)-1-hydroxyethyl]-6,12,18,21,24,27-hexaoxo-35-[2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]ethylsulfanylmethyl]-3,31-dithia-7,13,19,22,25,28-hexazatetracyclo[31.3.1.07,11.013,17]heptatriaconta-1(37),33,35-triene-29-carbonyl]amino]acetic acid

C69H102N14O19S3 — CID 155479973

About 2-[[(5R,11S,17S,20S,23S,26S,29R)-23-(3-amino-3-oxopropyl)-26-benzyl-5-(hexanoylamino)-20-[(1R)-1-hydroxyethyl]-6,12,18,21,24,27-hexaoxo-35-[2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]ethylsulfanylmethyl]-3,31-dithia-7,13,19,22,25,28-hexazatetracyclo[31.3.1.07,11.013,17]heptatriaconta-1(37),33,35-triene-29-carbonyl]amino]acetic acid

2-[[(5R,11S,17S,20S,23S,26S,29R)-23-(3-amino-3-oxopropyl)-26-benzyl-5-(hexanoylamino)-20-[(1R)-1-hydroxyethyl]-6,12,18,21,24,27-hexaoxo-35-[2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]ethylsulfanylmethyl]-3,31-dithia-7,13,19,22,25,28-hexazatetracyclo[31.3.1.07,11.013,17]heptatriaconta-1(37),33,35-triene-29-carbonyl]amino]acetic acid (PubChem CID 155479973) has the molecular formula C69H102N14O19S3 and a molecular weight of 1527.85 g/mol. Its IUPAC name is 2-[[(5R,11S,17S,20S,23S,26S,29R)-23-(3-amino-3-oxopropyl)-26-benzyl-5-(hexanoylamino)-20-[(1R)-1-hydroxyethyl]-6,12,18,21,24,27-hexaoxo-35-[2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]ethylsulfanylmethyl]-3,31-dithia-7,13,19,22,25,28-hexazatetracyclo[31.3.1.07,11.013,17]heptatriaconta-1(37),33,35-triene-29-carbonyl]amino]acetic acid.

Molecular Properties

• Compound Name: 2-[[(5R,11S,17S,20S,23S,26S,29R)-23-(3-amino-3-oxopropyl)-26-benzyl-5-(hexanoylamino)-20-[(1R)-1-hydroxyethyl]-6,12,18,21,24,27-hexaoxo-35-[2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]ethylsulfanylmethyl]-3,31-dithia-7,13,19,22,25,28-hexazatetracyclo[31.3.1.07,11.013,17]heptatriaconta-1(37),33,35-triene-29-carbonyl]amino]acetic acid
• PubChem CID: 155479973
• Molecular Formula: C69H102N14O19S3
• Molecular Weight: 1527.85 g/mol
• Exact Mass: 1526.66
• IUPAC Name: 2-[[(5R,11S,17S,20S,23S,26S,29R)-23-(3-amino-3-oxopropyl)-26-benzyl-5-(hexanoylamino)-20-[(1R)-1-hydroxyethyl]-6,12,18,21,24,27-hexaoxo-35-[2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]ethylsulfanylmethyl]-3,31-dithia-7,13,19,22,25,28-hexazatetracyclo[31.3.1.07,11.013,17]heptatriaconta-1(37),33,35-triene-29-carbonyl]amino]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(=O)NCC(=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]2CCCN2C1=O
• InChI: InChI=1S/C69H102N14O19S3/c1-3-4-6-15-56(86)73-52-43-105-41-48-31-46(39-103-29-18-71-57(87)35-78-21-23-79(36-59(90)91)25-27-81(38-61(94)95)28-26-80(24-22-78)37-60(92)93)30-47(32-48)40-104-42-51(63(96)72-34-58(88)89)76-65(98)50(33-45-11-7-5-8-12-45)75-64(97)49(16-17-55(70)85)74-67(100)62(44(2)84)77-66(99)53-13-9-19-82(53)69(102)54-14-10-20-83(54)68(52)101/h5,7-8,11-12,30-32,44,49-54,62,84H,3-4,6,9-10,13-29,33-43H2,1-2H3,(H2,70,85)(H,71,87)(H,72,96)(H,73,86)(H,74,100)(H,75,97)(H,76,98)(H,77,99)(H,88,89)(H,90,91)(H,92,93)(H,94,95)/t44-,49+,50+,51+,52+,53+,54+,62+/m1/s1
• InChIKey: XNZVNOIJHGUGOQ-ABCKYPGWSA-N
• XLogP: -1.93
• TPSA: 469.80 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 22
• Rotatable Bonds: 27
• Heavy Atoms: 105
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1527.85
LogP ≤ 5	-1.93
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[(5R,11S,17S,20S,23S,26S,29R)-23-(3-amino-3-oxopropyl)-26-benzyl-5-(hexanoylamino)-20-[(1R)-1-hydroxyethyl]-6,12,18,21,24,27-hexaoxo-35-[2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]ethylsulfanylmethyl]-3,31-dithia-7,13,19,22,25,28-hexazatetracyclo[31.3.1.07,11.013,17]heptatriaconta-1(37),33,35-triene-29-carbonyl]amino]acetic acid?

The IUPAC name of 2-[[(5R,11S,17S,20S,23S,26S,29R)-23-(3-amino-3-oxopropyl)-26-benzyl-5-(hexanoylamino)-20-[(1R)-1-hydroxyethyl]-6,12,18,21,24,27-hexaoxo-35-[2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]ethylsulfanylmethyl]-3,31-dithia-7,13,19,22,25,28-hexazatetracyclo[31.3.1.07,11.013,17]heptatriaconta-1(37),33,35-triene-29-carbonyl]amino]acetic acid (CID 155479973) is 2-[[(5R,11S,17S,20S,23S,26S,29R)-23-(3-amino-3-oxopropyl)-26-benzyl-5-(hexanoylamino)-20-[(1R)-1-hydroxyethyl]-6,12,18,21,24,27-hexaoxo-35-[2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]ethylsulfanylmethyl]-3,31-dithia-7,13,19,22,25,28-hexazatetracyclo[31.3.1.07,11.013,17]heptatriaconta-1(37),33,35-triene-29-carbonyl]amino]acetic acid.

What is the SMILES notation for 2-[[(5R,11S,17S,20S,23S,26S,29R)-23-(3-amino-3-oxopropyl)-26-benzyl-5-(hexanoylamino)-20-[(1R)-1-hydroxyethyl]-6,12,18,21,24,27-hexaoxo-35-[2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]ethylsulfanylmethyl]-3,31-dithia-7,13,19,22,25,28-hexazatetracyclo[31.3.1.07,11.013,17]heptatriaconta-1(37),33,35-triene-29-carbonyl]amino]acetic acid?

The canonical SMILES for 2-[[(5R,11S,17S,20S,23S,26S,29R)-23-(3-amino-3-oxopropyl)-26-benzyl-5-(hexanoylamino)-20-[(1R)-1-hydroxyethyl]-6,12,18,21,24,27-hexaoxo-35-[2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]ethylsulfanylmethyl]-3,31-dithia-7,13,19,22,25,28-hexazatetracyclo[31.3.1.07,11.013,17]heptatriaconta-1(37),33,35-triene-29-carbonyl]amino]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(=O)NCC(=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]2CCCN2C1=O.

What is the InChIKey of 2-[[(5R,11S,17S,20S,23S,26S,29R)-23-(3-amino-3-oxopropyl)-26-benzyl-5-(hexanoylamino)-20-[(1R)-1-hydroxyethyl]-6,12,18,21,24,27-hexaoxo-35-[2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]ethylsulfanylmethyl]-3,31-dithia-7,13,19,22,25,28-hexazatetracyclo[31.3.1.07,11.013,17]heptatriaconta-1(37),33,35-triene-29-carbonyl]amino]acetic acid?

The InChIKey is XNZVNOIJHGUGOQ-ABCKYPGWSA-N. The full InChI is InChI=1S/C69H102N14O19S3/c1-3-4-6-15-56(86)73-52-43-105-41-48-31-46(39-103-29-18-71-57(87)35-78-21-23-79(36-59(90)91)25-27-81(38-61(94)95)28-26-80(24-22-78)37-60(92)93)30-47(32-48)40-104-42-51(63(96)72-34-58(88)89)76-65(98)50(33-45-11-7-5-8-12-45)75-64(97)49(16-17-55(70)85)74-67(100)62(44(2)84)77-66(99)53-13-9-19-82(53)69(102)54-14-10-20-83(54)68(52)101/h5,7-8,11-12,30-32,44,49-54,62,84H,3-4,6,9-10,13-29,33-43H2,1-2H3,(H2,70,85)(H,71,87)(H,72,96)(H,73,86)(H,74,100)(H,75,97)(H,76,98)(H,77,99)(H,88,89)(H,90,91)(H,92,93)(H,94,95)/t44-,49+,50+,51+,52+,53+,54+,62+/m1/s1.

What are the key properties of 2-[[(5R,11S,17S,20S,23S,26S,29R)-23-(3-amino-3-oxopropyl)-26-benzyl-5-(hexanoylamino)-20-[(1R)-1-hydroxyethyl]-6,12,18,21,24,27-hexaoxo-35-[2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]ethylsulfanylmethyl]-3,31-dithia-7,13,19,22,25,28-hexazatetracyclo[31.3.1.07,11.013,17]heptatriaconta-1(37),33,35-triene-29-carbonyl]amino]acetic acid?

2-[[(5R,11S,17S,20S,23S,26S,29R)-23-(3-amino-3-oxopropyl)-26-benzyl-5-(hexanoylamino)-20-[(1R)-1-hydroxyethyl]-6,12,18,21,24,27-hexaoxo-35-[2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]ethylsulfanylmethyl]-3,31-dithia-7,13,19,22,25,28-hexazatetracyclo[31.3.1.07,11.013,17]heptatriaconta-1(37),33,35-triene-29-carbonyl]amino]acetic acid has a molecular weight of 1527.85 g/mol, XLogP of -1.93, 27 rotatable bonds, 13 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(5R,11S,17S,20S,23S,26S,29R)-23-(3-amino-3-oxopropyl)-26-benzyl-5-(hexanoylamino)-20-[(1R)-1-hydroxyethyl]-6,12,18,21,24,27-hexaoxo-35-[2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]ethylsulfanylmethyl]-3,31-dithia-7,13,19,22,25,28-hexazatetracyclo[31.3.1.07,11.013,17]heptatriaconta-1(37),33,35-triene-29-carbonyl]amino]acetic acid is sourced from PubChem (CID 155479973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).