2-[(1S,4R,7S,13S,16S,19R,23R,26R,29S,32R,43S)-43-[(2-aminoacetyl)amino]-23-[(3R)-4-amino-3-[(4-hydroxyphenyl)methyl]-4-oxobutanoyl]-26-(3-amino-3-oxopropyl)-32-[3-(carbamoylamino)propyl]-4-[3-(diaminomethylideneamino)propyl]-16-[(1R)-1-hydroxyethyl]-29-[(4-hydroxy-3-iodophenyl)methyl]-3,6,12,15,18,25,28,31,34,44-decaoxo-20,21-dithia-2,11,17,24,30,37,38,39-octazatetracyclo[17.15.11.136,39.07,11]hexatetraconta-36(46),37-dien-13-yl]acetic acid

C71H98IN17O20S2 — CID 158174458

About 2-[(1S,4R,7S,13S,16S,19R,23R,26R,29S,32R,43S)-43-[(2-aminoacetyl)amino]-23-[(3R)-4-amino-3-[(4-hydroxyphenyl)methyl]-4-oxobutanoyl]-26-(3-amino-3-oxopropyl)-32-[3-(carbamoylamino)propyl]-4-[3-(diaminomethylideneamino)propyl]-16-[(1R)-1-hydroxyethyl]-29-[(4-hydroxy-3-iodophenyl)methyl]-3,6,12,15,18,25,28,31,34,44-decaoxo-20,21-dithia-2,11,17,24,30,37,38,39-octazatetracyclo[17.15.11.136,39.07,11]hexatetraconta-36(46),37-dien-13-yl]acetic acid

2-[(1S,4R,7S,13S,16S,19R,23R,26R,29S,32R,43S)-43-[(2-aminoacetyl)amino]-23-[(3R)-4-amino-3-[(4-hydroxyphenyl)methyl]-4-oxobutanoyl]-26-(3-amino-3-oxopropyl)-32-[3-(carbamoylamino)propyl]-4-[3-(diaminomethylideneamino)propyl]-16-[(1R)-1-hydroxyethyl]-29-[(4-hydroxy-3-iodophenyl)methyl]-3,6,12,15,18,25,28,31,34,44-decaoxo-20,21-dithia-2,11,17,24,30,37,38,39-octazatetracyclo[17.15.11.136,39.07,11]hexatetraconta-36(46),37-dien-13-yl]acetic acid (PubChem CID 158174458) has the molecular formula C71H98IN17O20S2 and a molecular weight of 1700.70 g/mol. Its IUPAC name is 2-[(1S,4R,7S,13S,16S,19R,23R,26R,29S,32R,43S)-43-[(2-aminoacetyl)amino]-23-[(3R)-4-amino-3-[(4-hydroxyphenyl)methyl]-4-oxobutanoyl]-26-(3-amino-3-oxopropyl)-32-[3-(carbamoylamino)propyl]-4-[3-(diaminomethylideneamino)propyl]-16-[(1R)-1-hydroxyethyl]-29-[(4-hydroxy-3-iodophenyl)methyl]-3,6,12,15,18,25,28,31,34,44-decaoxo-20,21-dithia-2,11,17,24,30,37,38,39-octazatetracyclo[17.15.11.136,39.07,11]hexatetraconta-36(46),37-dien-13-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[(1S,4R,7S,13S,16S,19R,23R,26R,29S,32R,43S)-43-[(2-aminoacetyl)amino]-23-[(3R)-4-amino-3-[(4-hydroxyphenyl)methyl]-4-oxobutanoyl]-26-(3-amino-3-oxopropyl)-32-[3-(carbamoylamino)propyl]-4-[3-(diaminomethylideneamino)propyl]-16-[(1R)-1-hydroxyethyl]-29-[(4-hydroxy-3-iodophenyl)methyl]-3,6,12,15,18,25,28,31,34,44-decaoxo-20,21-dithia-2,11,17,24,30,37,38,39-octazatetracyclo[17.15.11.136,39.07,11]hexatetraconta-36(46),37-dien-13-yl]acetic acid
• PubChem CID: 158174458
• Molecular Formula: C71H98IN17O20S2
• Molecular Weight: 1700.70 g/mol
• Exact Mass: 1699.57
• IUPAC Name: 2-[(1S,4R,7S,13S,16S,19R,23R,26R,29S,32R,43S)-43-[(2-aminoacetyl)amino]-23-[(3R)-4-amino-3-[(4-hydroxyphenyl)methyl]-4-oxobutanoyl]-26-(3-amino-3-oxopropyl)-32-[3-(carbamoylamino)propyl]-4-[3-(diaminomethylideneamino)propyl]-16-[(1R)-1-hydroxyethyl]-29-[(4-hydroxy-3-iodophenyl)methyl]-3,6,12,15,18,25,28,31,34,44-decaoxo-20,21-dithia-2,11,17,24,30,37,38,39-octazatetracyclo[17.15.11.136,39.07,11]hexatetraconta-36(46),37-dien-13-yl]acetic acid
• SMILES: C[C@H](O)[C@@H]1NC(=O)[C@H]2CC(=O)[C@@H](NC(=O)CN)CCCn3cc(nn3)C[C@H](NC(=O)[C@H](CCCN=C(N)N)CC(=O)[C@@H]3CCCN3C(=O)[C@H](CC(=O)O)CC1=O)C(=O)C[C@@H](CCCNC(N)=O)C(=O)N[C@@H](Cc1ccc(O)c(I)c1)C(=O)C[C@@H](CCC(N)=O)C(=O)N[C@@H](C(=O)C[C@@H](Cc1ccc(O)cc1)C(N)=O)CSS2
• InChI: InChI=1S/C71H98IN17O20S2/c1-36(90)63-58(98)29-43(30-62(101)102)69(108)89-21-5-9-51(89)57(97)27-40(6-2-18-79-70(76)77)66(105)83-49-31-44-34-88(87-86-44)20-4-8-47(81-61(100)33-73)56(96)32-59(68(107)85-63)111-110-35-50(55(95)28-42(64(75)103)22-37-10-14-45(91)15-11-37)84-67(106)41(13-17-60(74)99)26-53(93)48(24-38-12-16-52(92)46(72)23-38)82-65(104)39(25-54(49)94)7-3-19-80-71(78)109/h10-12,14-16,23,34,36,39-43,47-51,59,63,90-92H,2-9,13,17-22,24-33,35,73H2,1H3,(H2,74,99)(H2,75,103)(H,81,100)(H,82,104)(H,83,105)(H,84,106)(H,85,107)(H,101,102)(H4,76,77,79)(H3,78,80,109)/t36-,39+,40+,41+,42+,43-,47-,48-,49-,50+,51-,59+,63-/m0/s1
• InChIKey: WIGBZVVJSACFAN-RZAHXDDHSA-N
• XLogP: -1.80
• TPSA: 628.65 Ų
• H-Bond Donors: 16
• H-Bond Acceptors: 26
• Rotatable Bonds: 24
• Heavy Atoms: 111
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1700.70
LogP ≤ 5	-1.80
H-Bond Donors ≤ 5	16
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': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(1S,4R,7S,13S,16S,19R,23R,26R,29S,32R,43S)-43-[(2-aminoacetyl)amino]-23-[(3R)-4-amino-3-[(4-hydroxyphenyl)methyl]-4-oxobutanoyl]-26-(3-amino-3-oxopropyl)-32-[3-(carbamoylamino)propyl]-4-[3-(diaminomethylideneamino)propyl]-16-[(1R)-1-hydroxyethyl]-29-[(4-hydroxy-3-iodophenyl)methyl]-3,6,12,15,18,25,28,31,34,44-decaoxo-20,21-dithia-2,11,17,24,30,37,38,39-octazatetracyclo[17.15.11.136,39.07,11]hexatetraconta-36(46),37-dien-13-yl]acetic acid?

The IUPAC name of 2-[(1S,4R,7S,13S,16S,19R,23R,26R,29S,32R,43S)-43-[(2-aminoacetyl)amino]-23-[(3R)-4-amino-3-[(4-hydroxyphenyl)methyl]-4-oxobutanoyl]-26-(3-amino-3-oxopropyl)-32-[3-(carbamoylamino)propyl]-4-[3-(diaminomethylideneamino)propyl]-16-[(1R)-1-hydroxyethyl]-29-[(4-hydroxy-3-iodophenyl)methyl]-3,6,12,15,18,25,28,31,34,44-decaoxo-20,21-dithia-2,11,17,24,30,37,38,39-octazatetracyclo[17.15.11.136,39.07,11]hexatetraconta-36(46),37-dien-13-yl]acetic acid (CID 158174458) is 2-[(1S,4R,7S,13S,16S,19R,23R,26R,29S,32R,43S)-43-[(2-aminoacetyl)amino]-23-[(3R)-4-amino-3-[(4-hydroxyphenyl)methyl]-4-oxobutanoyl]-26-(3-amino-3-oxopropyl)-32-[3-(carbamoylamino)propyl]-4-[3-(diaminomethylideneamino)propyl]-16-[(1R)-1-hydroxyethyl]-29-[(4-hydroxy-3-iodophenyl)methyl]-3,6,12,15,18,25,28,31,34,44-decaoxo-20,21-dithia-2,11,17,24,30,37,38,39-octazatetracyclo[17.15.11.136,39.07,11]hexatetraconta-36(46),37-dien-13-yl]acetic acid.

What is the SMILES notation for 2-[(1S,4R,7S,13S,16S,19R,23R,26R,29S,32R,43S)-43-[(2-aminoacetyl)amino]-23-[(3R)-4-amino-3-[(4-hydroxyphenyl)methyl]-4-oxobutanoyl]-26-(3-amino-3-oxopropyl)-32-[3-(carbamoylamino)propyl]-4-[3-(diaminomethylideneamino)propyl]-16-[(1R)-1-hydroxyethyl]-29-[(4-hydroxy-3-iodophenyl)methyl]-3,6,12,15,18,25,28,31,34,44-decaoxo-20,21-dithia-2,11,17,24,30,37,38,39-octazatetracyclo[17.15.11.136,39.07,11]hexatetraconta-36(46),37-dien-13-yl]acetic acid?

The canonical SMILES for 2-[(1S,4R,7S,13S,16S,19R,23R,26R,29S,32R,43S)-43-[(2-aminoacetyl)amino]-23-[(3R)-4-amino-3-[(4-hydroxyphenyl)methyl]-4-oxobutanoyl]-26-(3-amino-3-oxopropyl)-32-[3-(carbamoylamino)propyl]-4-[3-(diaminomethylideneamino)propyl]-16-[(1R)-1-hydroxyethyl]-29-[(4-hydroxy-3-iodophenyl)methyl]-3,6,12,15,18,25,28,31,34,44-decaoxo-20,21-dithia-2,11,17,24,30,37,38,39-octazatetracyclo[17.15.11.136,39.07,11]hexatetraconta-36(46),37-dien-13-yl]acetic acid is C[C@H](O)[C@@H]1NC(=O)[C@H]2CC(=O)[C@@H](NC(=O)CN)CCCn3cc(nn3)C[C@H](NC(=O)[C@H](CCCN=C(N)N)CC(=O)[C@@H]3CCCN3C(=O)[C@H](CC(=O)O)CC1=O)C(=O)C[C@@H](CCCNC(N)=O)C(=O)N[C@@H](Cc1ccc(O)c(I)c1)C(=O)C[C@@H](CCC(N)=O)C(=O)N[C@@H](C(=O)C[C@@H](Cc1ccc(O)cc1)C(N)=O)CSS2.

What is the InChIKey of 2-[(1S,4R,7S,13S,16S,19R,23R,26R,29S,32R,43S)-43-[(2-aminoacetyl)amino]-23-[(3R)-4-amino-3-[(4-hydroxyphenyl)methyl]-4-oxobutanoyl]-26-(3-amino-3-oxopropyl)-32-[3-(carbamoylamino)propyl]-4-[3-(diaminomethylideneamino)propyl]-16-[(1R)-1-hydroxyethyl]-29-[(4-hydroxy-3-iodophenyl)methyl]-3,6,12,15,18,25,28,31,34,44-decaoxo-20,21-dithia-2,11,17,24,30,37,38,39-octazatetracyclo[17.15.11.136,39.07,11]hexatetraconta-36(46),37-dien-13-yl]acetic acid?

The InChIKey is WIGBZVVJSACFAN-RZAHXDDHSA-N. The full InChI is InChI=1S/C71H98IN17O20S2/c1-36(90)63-58(98)29-43(30-62(101)102)69(108)89-21-5-9-51(89)57(97)27-40(6-2-18-79-70(76)77)66(105)83-49-31-44-34-88(87-86-44)20-4-8-47(81-61(100)33-73)56(96)32-59(68(107)85-63)111-110-35-50(55(95)28-42(64(75)103)22-37-10-14-45(91)15-11-37)84-67(106)41(13-17-60(74)99)26-53(93)48(24-38-12-16-52(92)46(72)23-38)82-65(104)39(25-54(49)94)7-3-19-80-71(78)109/h10-12,14-16,23,34,36,39-43,47-51,59,63,90-92H,2-9,13,17-22,24-33,35,73H2,1H3,(H2,74,99)(H2,75,103)(H,81,100)(H,82,104)(H,83,105)(H,84,106)(H,85,107)(H,101,102)(H4,76,77,79)(H3,78,80,109)/t36-,39+,40+,41+,42+,43-,47-,48-,49-,50+,51-,59+,63-/m0/s1.

What are the key properties of 2-[(1S,4R,7S,13S,16S,19R,23R,26R,29S,32R,43S)-43-[(2-aminoacetyl)amino]-23-[(3R)-4-amino-3-[(4-hydroxyphenyl)methyl]-4-oxobutanoyl]-26-(3-amino-3-oxopropyl)-32-[3-(carbamoylamino)propyl]-4-[3-(diaminomethylideneamino)propyl]-16-[(1R)-1-hydroxyethyl]-29-[(4-hydroxy-3-iodophenyl)methyl]-3,6,12,15,18,25,28,31,34,44-decaoxo-20,21-dithia-2,11,17,24,30,37,38,39-octazatetracyclo[17.15.11.136,39.07,11]hexatetraconta-36(46),37-dien-13-yl]acetic acid?

2-[(1S,4R,7S,13S,16S,19R,23R,26R,29S,32R,43S)-43-[(2-aminoacetyl)amino]-23-[(3R)-4-amino-3-[(4-hydroxyphenyl)methyl]-4-oxobutanoyl]-26-(3-amino-3-oxopropyl)-32-[3-(carbamoylamino)propyl]-4-[3-(diaminomethylideneamino)propyl]-16-[(1R)-1-hydroxyethyl]-29-[(4-hydroxy-3-iodophenyl)methyl]-3,6,12,15,18,25,28,31,34,44-decaoxo-20,21-dithia-2,11,17,24,30,37,38,39-octazatetracyclo[17.15.11.136,39.07,11]hexatetraconta-36(46),37-dien-13-yl]acetic acid has a molecular weight of 1700.70 g/mol, XLogP of -1.80, 24 rotatable bonds, 16 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(1S,4R,7S,13S,16S,19R,23R,26R,29S,32R,43S)-43-[(2-aminoacetyl)amino]-23-[(3R)-4-amino-3-[(4-hydroxyphenyl)methyl]-4-oxobutanoyl]-26-(3-amino-3-oxopropyl)-32-[3-(carbamoylamino)propyl]-4-[3-(diaminomethylideneamino)propyl]-16-[(1R)-1-hydroxyethyl]-29-[(4-hydroxy-3-iodophenyl)methyl]-3,6,12,15,18,25,28,31,34,44-decaoxo-20,21-dithia-2,11,17,24,30,37,38,39-octazatetracyclo[17.15.11.136,39.07,11]hexatetraconta-36(46),37-dien-13-yl]acetic acid is sourced from PubChem (CID 158174458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).