2-[(1R,4S,10R,16R,19S,25S)-10-[[2-[[(2S)-1-amino-6-[[8-(2-aminoethylamino)-7-[(2-aminoethylamino)methyl]-5-oxooctanoyl]amino]-1-oxohexan-2-yl]amino]-2-oxoethyl]carbamoyl]-13-benzyl-25-[3-(diaminomethylideneamino)propyl]-3,6,12,15,18,21,24,27-octaoxo-4-[4-[[4-oxo-4-[(5-sulfonaphthalen-2-yl)amino]butanoyl]amino]butyl]-8,29,30-trithia-2,5,11,14,17,20,23,26-octazabicyclo[14.11.4]hentriacontan-19-yl]acetic acid

C73H109N21O20S4 — CID 59615611

About 2-[(1R,4S,10R,16R,19S,25S)-10-[[2-[[(2S)-1-amino-6-[[8-(2-aminoethylamino)-7-[(2-aminoethylamino)methyl]-5-oxooctanoyl]amino]-1-oxohexan-2-yl]amino]-2-oxoethyl]carbamoyl]-13-benzyl-25-[3-(diaminomethylideneamino)propyl]-3,6,12,15,18,21,24,27-octaoxo-4-[4-[[4-oxo-4-[(5-sulfonaphthalen-2-yl)amino]butanoyl]amino]butyl]-8,29,30-trithia-2,5,11,14,17,20,23,26-octazabicyclo[14.11.4]hentriacontan-19-yl]acetic acid

2-[(1R,4S,10R,16R,19S,25S)-10-[[2-[[(2S)-1-amino-6-[[8-(2-aminoethylamino)-7-[(2-aminoethylamino)methyl]-5-oxooctanoyl]amino]-1-oxohexan-2-yl]amino]-2-oxoethyl]carbamoyl]-13-benzyl-25-[3-(diaminomethylideneamino)propyl]-3,6,12,15,18,21,24,27-octaoxo-4-[4-[[4-oxo-4-[(5-sulfonaphthalen-2-yl)amino]butanoyl]amino]butyl]-8,29,30-trithia-2,5,11,14,17,20,23,26-octazabicyclo[14.11.4]hentriacontan-19-yl]acetic acid (PubChem CID 59615611) has the molecular formula C73H109N21O20S4 and a molecular weight of 1729.07 g/mol. Its IUPAC name is 2-[(1R,4S,10R,16R,19S,25S)-10-[[2-[[(2S)-1-amino-6-[[8-(2-aminoethylamino)-7-[(2-aminoethylamino)methyl]-5-oxooctanoyl]amino]-1-oxohexan-2-yl]amino]-2-oxoethyl]carbamoyl]-13-benzyl-25-[3-(diaminomethylideneamino)propyl]-3,6,12,15,18,21,24,27-octaoxo-4-[4-[[4-oxo-4-[(5-sulfonaphthalen-2-yl)amino]butanoyl]amino]butyl]-8,29,30-trithia-2,5,11,14,17,20,23,26-octazabicyclo[14.11.4]hentriacontan-19-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[(1R,4S,10R,16R,19S,25S)-10-[[2-[[(2S)-1-amino-6-[[8-(2-aminoethylamino)-7-[(2-aminoethylamino)methyl]-5-oxooctanoyl]amino]-1-oxohexan-2-yl]amino]-2-oxoethyl]carbamoyl]-13-benzyl-25-[3-(diaminomethylideneamino)propyl]-3,6,12,15,18,21,24,27-octaoxo-4-[4-[[4-oxo-4-[(5-sulfonaphthalen-2-yl)amino]butanoyl]amino]butyl]-8,29,30-trithia-2,5,11,14,17,20,23,26-octazabicyclo[14.11.4]hentriacontan-19-yl]acetic acid
• PubChem CID: 59615611
• Molecular Formula: C73H109N21O20S4
• Molecular Weight: 1729.07 g/mol
• Exact Mass: 1727.70
• IUPAC Name: 2-[(1R,4S,10R,16R,19S,25S)-10-[[2-[[(2S)-1-amino-6-[[8-(2-aminoethylamino)-7-[(2-aminoethylamino)methyl]-5-oxooctanoyl]amino]-1-oxohexan-2-yl]amino]-2-oxoethyl]carbamoyl]-13-benzyl-25-[3-(diaminomethylideneamino)propyl]-3,6,12,15,18,21,24,27-octaoxo-4-[4-[[4-oxo-4-[(5-sulfonaphthalen-2-yl)amino]butanoyl]amino]butyl]-8,29,30-trithia-2,5,11,14,17,20,23,26-octazabicyclo[14.11.4]hentriacontan-19-yl]acetic acid
• SMILES: NCCNCC(CNCCN)CC(=O)CCCC(=O)NCCCC[C@H](NC(=O)CNC(=O)[C@@H]1CSCC(=O)N[C@@H](CCCCNC(=O)CCC(=O)Nc2ccc3c(S(=O)(=O)O)cccc3c2)C(=O)N[C@H]2CSSC[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCCN=C(N)N)NC2=O)C(=O)NC(Cc2ccccc2)C(=O)N1)C(N)=O
• InChI: InChI=1S/C73H109N21O20S4/c74-24-29-79-35-44(36-80-30-25-75)31-47(95)14-9-19-58(96)81-26-6-4-15-49(65(76)104)87-61(99)37-85-67(106)54-39-115-42-63(101)88-51(16-5-7-27-82-59(97)22-23-60(98)86-46-20-21-48-45(33-46)13-8-18-57(48)118(112,113)114)68(107)93-55-40-116-117-41-56(72(111)91-52(69(108)92-54)32-43-11-2-1-3-12-43)94-70(109)53(34-64(102)103)89-62(100)38-84-66(105)50(90-71(55)110)17-10-28-83-73(77)78/h1-3,8,11-13,18,20-21,33,44,49-56,79-80H,4-7,9-10,14-17,19,22-32,34-42,74-75H2,(H2,76,104)(H,81,96)(H,82,97)(H,84,105)(H,85,106)(H,86,98)(H,87,99)(H,88,101)(H,89,100)(H,90,110)(H,91,111)(H,92,108)(H,93,107)(H,94,109)(H,102,103)(H4,77,78,83)(H,112,113,114)/t49-,50-,51-,52?,53-,54-,55-,56-/m0/s1
• InChIKey: GEPIMCVVKZRUBG-VECMLEIISA-N
• XLogP: -5.27
• TPSA: 670.63 Ų
• H-Bond Donors: 22
• H-Bond Acceptors: 26
• Rotatable Bonds: 42
• Heavy Atoms: 118
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1729.07
LogP ≤ 5	-5.27
H-Bond Donors ≤ 5	22
H-Bond Acceptors ≤ 10	26

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(1R,4S,10R,16R,19S,25S)-10-[[2-[[(2S)-1-amino-6-[[8-(2-aminoethylamino)-7-[(2-aminoethylamino)methyl]-5-oxooctanoyl]amino]-1-oxohexan-2-yl]amino]-2-oxoethyl]carbamoyl]-13-benzyl-25-[3-(diaminomethylideneamino)propyl]-3,6,12,15,18,21,24,27-octaoxo-4-[4-[[4-oxo-4-[(5-sulfonaphthalen-2-yl)amino]butanoyl]amino]butyl]-8,29,30-trithia-2,5,11,14,17,20,23,26-octazabicyclo[14.11.4]hentriacontan-19-yl]acetic acid?

The IUPAC name of 2-[(1R,4S,10R,16R,19S,25S)-10-[[2-[[(2S)-1-amino-6-[[8-(2-aminoethylamino)-7-[(2-aminoethylamino)methyl]-5-oxooctanoyl]amino]-1-oxohexan-2-yl]amino]-2-oxoethyl]carbamoyl]-13-benzyl-25-[3-(diaminomethylideneamino)propyl]-3,6,12,15,18,21,24,27-octaoxo-4-[4-[[4-oxo-4-[(5-sulfonaphthalen-2-yl)amino]butanoyl]amino]butyl]-8,29,30-trithia-2,5,11,14,17,20,23,26-octazabicyclo[14.11.4]hentriacontan-19-yl]acetic acid (CID 59615611) is 2-[(1R,4S,10R,16R,19S,25S)-10-[[2-[[(2S)-1-amino-6-[[8-(2-aminoethylamino)-7-[(2-aminoethylamino)methyl]-5-oxooctanoyl]amino]-1-oxohexan-2-yl]amino]-2-oxoethyl]carbamoyl]-13-benzyl-25-[3-(diaminomethylideneamino)propyl]-3,6,12,15,18,21,24,27-octaoxo-4-[4-[[4-oxo-4-[(5-sulfonaphthalen-2-yl)amino]butanoyl]amino]butyl]-8,29,30-trithia-2,5,11,14,17,20,23,26-octazabicyclo[14.11.4]hentriacontan-19-yl]acetic acid.

What is the SMILES notation for 2-[(1R,4S,10R,16R,19S,25S)-10-[[2-[[(2S)-1-amino-6-[[8-(2-aminoethylamino)-7-[(2-aminoethylamino)methyl]-5-oxooctanoyl]amino]-1-oxohexan-2-yl]amino]-2-oxoethyl]carbamoyl]-13-benzyl-25-[3-(diaminomethylideneamino)propyl]-3,6,12,15,18,21,24,27-octaoxo-4-[4-[[4-oxo-4-[(5-sulfonaphthalen-2-yl)amino]butanoyl]amino]butyl]-8,29,30-trithia-2,5,11,14,17,20,23,26-octazabicyclo[14.11.4]hentriacontan-19-yl]acetic acid?

The canonical SMILES for 2-[(1R,4S,10R,16R,19S,25S)-10-[[2-[[(2S)-1-amino-6-[[8-(2-aminoethylamino)-7-[(2-aminoethylamino)methyl]-5-oxooctanoyl]amino]-1-oxohexan-2-yl]amino]-2-oxoethyl]carbamoyl]-13-benzyl-25-[3-(diaminomethylideneamino)propyl]-3,6,12,15,18,21,24,27-octaoxo-4-[4-[[4-oxo-4-[(5-sulfonaphthalen-2-yl)amino]butanoyl]amino]butyl]-8,29,30-trithia-2,5,11,14,17,20,23,26-octazabicyclo[14.11.4]hentriacontan-19-yl]acetic acid is NCCNCC(CNCCN)CC(=O)CCCC(=O)NCCCC[C@H](NC(=O)CNC(=O)[C@@H]1CSCC(=O)N[C@@H](CCCCNC(=O)CCC(=O)Nc2ccc3c(S(=O)(=O)O)cccc3c2)C(=O)N[C@H]2CSSC[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCCN=C(N)N)NC2=O)C(=O)NC(Cc2ccccc2)C(=O)N1)C(N)=O.

What is the InChIKey of 2-[(1R,4S,10R,16R,19S,25S)-10-[[2-[[(2S)-1-amino-6-[[8-(2-aminoethylamino)-7-[(2-aminoethylamino)methyl]-5-oxooctanoyl]amino]-1-oxohexan-2-yl]amino]-2-oxoethyl]carbamoyl]-13-benzyl-25-[3-(diaminomethylideneamino)propyl]-3,6,12,15,18,21,24,27-octaoxo-4-[4-[[4-oxo-4-[(5-sulfonaphthalen-2-yl)amino]butanoyl]amino]butyl]-8,29,30-trithia-2,5,11,14,17,20,23,26-octazabicyclo[14.11.4]hentriacontan-19-yl]acetic acid?

The InChIKey is GEPIMCVVKZRUBG-VECMLEIISA-N. The full InChI is InChI=1S/C73H109N21O20S4/c74-24-29-79-35-44(36-80-30-25-75)31-47(95)14-9-19-58(96)81-26-6-4-15-49(65(76)104)87-61(99)37-85-67(106)54-39-115-42-63(101)88-51(16-5-7-27-82-59(97)22-23-60(98)86-46-20-21-48-45(33-46)13-8-18-57(48)118(112,113)114)68(107)93-55-40-116-117-41-56(72(111)91-52(69(108)92-54)32-43-11-2-1-3-12-43)94-70(109)53(34-64(102)103)89-62(100)38-84-66(105)50(90-71(55)110)17-10-28-83-73(77)78/h1-3,8,11-13,18,20-21,33,44,49-56,79-80H,4-7,9-10,14-17,19,22-32,34-42,74-75H2,(H2,76,104)(H,81,96)(H,82,97)(H,84,105)(H,85,106)(H,86,98)(H,87,99)(H,88,101)(H,89,100)(H,90,110)(H,91,111)(H,92,108)(H,93,107)(H,94,109)(H,102,103)(H4,77,78,83)(H,112,113,114)/t49-,50-,51-,52?,53-,54-,55-,56-/m0/s1.

What are the key properties of 2-[(1R,4S,10R,16R,19S,25S)-10-[[2-[[(2S)-1-amino-6-[[8-(2-aminoethylamino)-7-[(2-aminoethylamino)methyl]-5-oxooctanoyl]amino]-1-oxohexan-2-yl]amino]-2-oxoethyl]carbamoyl]-13-benzyl-25-[3-(diaminomethylideneamino)propyl]-3,6,12,15,18,21,24,27-octaoxo-4-[4-[[4-oxo-4-[(5-sulfonaphthalen-2-yl)amino]butanoyl]amino]butyl]-8,29,30-trithia-2,5,11,14,17,20,23,26-octazabicyclo[14.11.4]hentriacontan-19-yl]acetic acid?

2-[(1R,4S,10R,16R,19S,25S)-10-[[2-[[(2S)-1-amino-6-[[8-(2-aminoethylamino)-7-[(2-aminoethylamino)methyl]-5-oxooctanoyl]amino]-1-oxohexan-2-yl]amino]-2-oxoethyl]carbamoyl]-13-benzyl-25-[3-(diaminomethylideneamino)propyl]-3,6,12,15,18,21,24,27-octaoxo-4-[4-[[4-oxo-4-[(5-sulfonaphthalen-2-yl)amino]butanoyl]amino]butyl]-8,29,30-trithia-2,5,11,14,17,20,23,26-octazabicyclo[14.11.4]hentriacontan-19-yl]acetic acid has a molecular weight of 1729.07 g/mol, XLogP of -5.27, 42 rotatable bonds, 22 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(1R,4S,10R,16R,19S,25S)-10-[[2-[[(2S)-1-amino-6-[[8-(2-aminoethylamino)-7-[(2-aminoethylamino)methyl]-5-oxooctanoyl]amino]-1-oxohexan-2-yl]amino]-2-oxoethyl]carbamoyl]-13-benzyl-25-[3-(diaminomethylideneamino)propyl]-3,6,12,15,18,21,24,27-octaoxo-4-[4-[[4-oxo-4-[(5-sulfonaphthalen-2-yl)amino]butanoyl]amino]butyl]-8,29,30-trithia-2,5,11,14,17,20,23,26-octazabicyclo[14.11.4]hentriacontan-19-yl]acetic acid is sourced from PubChem (CID 59615611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).