tert-butyl N-[(4S)-5-[[(2S)-1-amino-3-(4-azido-3-iodophenyl)-1-oxopropan-2-yl]amino]-4-[[2-[[(10R,13S,16S,19S,22S)-13-(2-amino-2-oxoethyl)-19-[(2S)-butan-2-yl]-16-[(1R)-1-hydroxyethyl]-22-[(4-hydroxyphenyl)methyl]-12,15,18,21,24-pentaoxo-7,8-dithia-11,14,17,20,23-pentazaspiro[5.19]pentacosane-10-carbonyl]amino]acetyl]amino]-5-oxopentyl]carbamate

C55H79IN14O14S2 — CID 10931281

About tert-butyl N-[(4S)-5-[[(2S)-1-amino-3-(4-azido-3-iodophenyl)-1-oxopropan-2-yl]amino]-4-[[2-[[(10R,13S,16S,19S,22S)-13-(2-amino-2-oxoethyl)-19-[(2S)-butan-2-yl]-16-[(1R)-1-hydroxyethyl]-22-[(4-hydroxyphenyl)methyl]-12,15,18,21,24-pentaoxo-7,8-dithia-11,14,17,20,23-pentazaspiro[5.19]pentacosane-10-carbonyl]amino]acetyl]amino]-5-oxopentyl]carbamate

tert-butyl N-[(4S)-5-[[(2S)-1-amino-3-(4-azido-3-iodophenyl)-1-oxopropan-2-yl]amino]-4-[[2-[[(10R,13S,16S,19S,22S)-13-(2-amino-2-oxoethyl)-19-[(2S)-butan-2-yl]-16-[(1R)-1-hydroxyethyl]-22-[(4-hydroxyphenyl)methyl]-12,15,18,21,24-pentaoxo-7,8-dithia-11,14,17,20,23-pentazaspiro[5.19]pentacosane-10-carbonyl]amino]acetyl]amino]-5-oxopentyl]carbamate (PubChem CID 10931281) has the molecular formula C55H79IN14O14S2 and a molecular weight of 1351.36 g/mol. Its IUPAC name is tert-butyl N-[(4S)-5-[[(2S)-1-amino-3-(4-azido-3-iodophenyl)-1-oxopropan-2-yl]amino]-4-[[2-[[(10R,13S,16S,19S,22S)-13-(2-amino-2-oxoethyl)-19-[(2S)-butan-2-yl]-16-[(1R)-1-hydroxyethyl]-22-[(4-hydroxyphenyl)methyl]-12,15,18,21,24-pentaoxo-7,8-dithia-11,14,17,20,23-pentazaspiro[5.19]pentacosane-10-carbonyl]amino]acetyl]amino]-5-oxopentyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(4S)-5-[[(2S)-1-amino-3-(4-azido-3-iodophenyl)-1-oxopropan-2-yl]amino]-4-[[2-[[(10R,13S,16S,19S,22S)-13-(2-amino-2-oxoethyl)-19-[(2S)-butan-2-yl]-16-[(1R)-1-hydroxyethyl]-22-[(4-hydroxyphenyl)methyl]-12,15,18,21,24-pentaoxo-7,8-dithia-11,14,17,20,23-pentazaspiro[5.19]pentacosane-10-carbonyl]amino]acetyl]amino]-5-oxopentyl]carbamate
• PubChem CID: 10931281
• Molecular Formula: C55H79IN14O14S2
• Molecular Weight: 1351.36 g/mol
• Exact Mass: 1350.44
• IUPAC Name: tert-butyl N-[(4S)-5-[[(2S)-1-amino-3-(4-azido-3-iodophenyl)-1-oxopropan-2-yl]amino]-4-[[2-[[(10R,13S,16S,19S,22S)-13-(2-amino-2-oxoethyl)-19-[(2S)-butan-2-yl]-16-[(1R)-1-hydroxyethyl]-22-[(4-hydroxyphenyl)methyl]-12,15,18,21,24-pentaoxo-7,8-dithia-11,14,17,20,23-pentazaspiro[5.19]pentacosane-10-carbonyl]amino]acetyl]amino]-5-oxopentyl]carbamate
• SMILES: CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CC2(CCCCC2)SSC[C@@H](C(=O)NCC(=O)N[C@@H](CCCNC(=O)OC(C)(C)C)C(=O)N[C@@H](Cc2ccc(N=[N+]=[N-])c(I)c2)C(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H]([C@@H](C)O)NC1=O
• InChI: InChI=1S/C55H79IN14O14S2/c1-7-29(2)44-51(81)68-45(30(3)71)52(82)65-39(25-41(57)73)49(79)66-40(28-85-86-55(19-9-8-10-20-55)26-42(74)63-38(50(80)67-44)23-31-13-16-33(72)17-14-31)47(77)61-27-43(75)62-36(12-11-21-60-53(83)84-54(4,5)6)48(78)64-37(46(58)76)24-32-15-18-35(69-70-59)34(56)22-32/h13-18,22,29-30,36-40,44-45,71-72H,7-12,19-21,23-28H2,1-6H3,(H2,57,73)(H2,58,76)(H,60,83)(H,61,77)(H,62,75)(H,63,74)(H,64,78)(H,65,82)(H,66,79)(H,67,80)(H,68,81)/t29-,30+,36-,37-,38-,39-,40-,44-,45-/m0/s1
• InChIKey: LLFASRRZPSWRMS-YJGRMRHKSA-N
• XLogP: 1.81
• TPSA: 446.53 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 17
• Rotatable Bonds: 21
• Heavy Atoms: 86
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1351.36
LogP ≤ 5	1.81
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(4S)-5-[[(2S)-1-amino-3-(4-azido-3-iodophenyl)-1-oxopropan-2-yl]amino]-4-[[2-[[(10R,13S,16S,19S,22S)-13-(2-amino-2-oxoethyl)-19-[(2S)-butan-2-yl]-16-[(1R)-1-hydroxyethyl]-22-[(4-hydroxyphenyl)methyl]-12,15,18,21,24-pentaoxo-7,8-dithia-11,14,17,20,23-pentazaspiro[5.19]pentacosane-10-carbonyl]amino]acetyl]amino]-5-oxopentyl]carbamate?

The IUPAC name of tert-butyl N-[(4S)-5-[[(2S)-1-amino-3-(4-azido-3-iodophenyl)-1-oxopropan-2-yl]amino]-4-[[2-[[(10R,13S,16S,19S,22S)-13-(2-amino-2-oxoethyl)-19-[(2S)-butan-2-yl]-16-[(1R)-1-hydroxyethyl]-22-[(4-hydroxyphenyl)methyl]-12,15,18,21,24-pentaoxo-7,8-dithia-11,14,17,20,23-pentazaspiro[5.19]pentacosane-10-carbonyl]amino]acetyl]amino]-5-oxopentyl]carbamate (CID 10931281) is tert-butyl N-[(4S)-5-[[(2S)-1-amino-3-(4-azido-3-iodophenyl)-1-oxopropan-2-yl]amino]-4-[[2-[[(10R,13S,16S,19S,22S)-13-(2-amino-2-oxoethyl)-19-[(2S)-butan-2-yl]-16-[(1R)-1-hydroxyethyl]-22-[(4-hydroxyphenyl)methyl]-12,15,18,21,24-pentaoxo-7,8-dithia-11,14,17,20,23-pentazaspiro[5.19]pentacosane-10-carbonyl]amino]acetyl]amino]-5-oxopentyl]carbamate.

What is the SMILES notation for tert-butyl N-[(4S)-5-[[(2S)-1-amino-3-(4-azido-3-iodophenyl)-1-oxopropan-2-yl]amino]-4-[[2-[[(10R,13S,16S,19S,22S)-13-(2-amino-2-oxoethyl)-19-[(2S)-butan-2-yl]-16-[(1R)-1-hydroxyethyl]-22-[(4-hydroxyphenyl)methyl]-12,15,18,21,24-pentaoxo-7,8-dithia-11,14,17,20,23-pentazaspiro[5.19]pentacosane-10-carbonyl]amino]acetyl]amino]-5-oxopentyl]carbamate?

The canonical SMILES for tert-butyl N-[(4S)-5-[[(2S)-1-amino-3-(4-azido-3-iodophenyl)-1-oxopropan-2-yl]amino]-4-[[2-[[(10R,13S,16S,19S,22S)-13-(2-amino-2-oxoethyl)-19-[(2S)-butan-2-yl]-16-[(1R)-1-hydroxyethyl]-22-[(4-hydroxyphenyl)methyl]-12,15,18,21,24-pentaoxo-7,8-dithia-11,14,17,20,23-pentazaspiro[5.19]pentacosane-10-carbonyl]amino]acetyl]amino]-5-oxopentyl]carbamate is CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CC2(CCCCC2)SSC[C@@H](C(=O)NCC(=O)N[C@@H](CCCNC(=O)OC(C)(C)C)C(=O)N[C@@H](Cc2ccc(N=[N+]=[N-])c(I)c2)C(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H]([C@@H](C)O)NC1=O.

What is the InChIKey of tert-butyl N-[(4S)-5-[[(2S)-1-amino-3-(4-azido-3-iodophenyl)-1-oxopropan-2-yl]amino]-4-[[2-[[(10R,13S,16S,19S,22S)-13-(2-amino-2-oxoethyl)-19-[(2S)-butan-2-yl]-16-[(1R)-1-hydroxyethyl]-22-[(4-hydroxyphenyl)methyl]-12,15,18,21,24-pentaoxo-7,8-dithia-11,14,17,20,23-pentazaspiro[5.19]pentacosane-10-carbonyl]amino]acetyl]amino]-5-oxopentyl]carbamate?

The InChIKey is LLFASRRZPSWRMS-YJGRMRHKSA-N. The full InChI is InChI=1S/C55H79IN14O14S2/c1-7-29(2)44-51(81)68-45(30(3)71)52(82)65-39(25-41(57)73)49(79)66-40(28-85-86-55(19-9-8-10-20-55)26-42(74)63-38(50(80)67-44)23-31-13-16-33(72)17-14-31)47(77)61-27-43(75)62-36(12-11-21-60-53(83)84-54(4,5)6)48(78)64-37(46(58)76)24-32-15-18-35(69-70-59)34(56)22-32/h13-18,22,29-30,36-40,44-45,71-72H,7-12,19-21,23-28H2,1-6H3,(H2,57,73)(H2,58,76)(H,60,83)(H,61,77)(H,62,75)(H,63,74)(H,64,78)(H,65,82)(H,66,79)(H,67,80)(H,68,81)/t29-,30+,36-,37-,38-,39-,40-,44-,45-/m0/s1.

What are the key properties of tert-butyl N-[(4S)-5-[[(2S)-1-amino-3-(4-azido-3-iodophenyl)-1-oxopropan-2-yl]amino]-4-[[2-[[(10R,13S,16S,19S,22S)-13-(2-amino-2-oxoethyl)-19-[(2S)-butan-2-yl]-16-[(1R)-1-hydroxyethyl]-22-[(4-hydroxyphenyl)methyl]-12,15,18,21,24-pentaoxo-7,8-dithia-11,14,17,20,23-pentazaspiro[5.19]pentacosane-10-carbonyl]amino]acetyl]amino]-5-oxopentyl]carbamate?

tert-butyl N-[(4S)-5-[[(2S)-1-amino-3-(4-azido-3-iodophenyl)-1-oxopropan-2-yl]amino]-4-[[2-[[(10R,13S,16S,19S,22S)-13-(2-amino-2-oxoethyl)-19-[(2S)-butan-2-yl]-16-[(1R)-1-hydroxyethyl]-22-[(4-hydroxyphenyl)methyl]-12,15,18,21,24-pentaoxo-7,8-dithia-11,14,17,20,23-pentazaspiro[5.19]pentacosane-10-carbonyl]amino]acetyl]amino]-5-oxopentyl]carbamate has a molecular weight of 1351.36 g/mol, XLogP of 1.81, 21 rotatable bonds, 13 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(4S)-5-[[(2S)-1-amino-3-(4-azido-3-iodophenyl)-1-oxopropan-2-yl]amino]-4-[[2-[[(10R,13S,16S,19S,22S)-13-(2-amino-2-oxoethyl)-19-[(2S)-butan-2-yl]-16-[(1R)-1-hydroxyethyl]-22-[(4-hydroxyphenyl)methyl]-12,15,18,21,24-pentaoxo-7,8-dithia-11,14,17,20,23-pentazaspiro[5.19]pentacosane-10-carbonyl]amino]acetyl]amino]-5-oxopentyl]carbamate is sourced from PubChem (CID 10931281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).