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-methoxyphenyl)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

C56H81IN14O14S2 — CID 10898563

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-methoxyphenyl)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-methoxyphenyl)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 10898563) has the molecular formula C56H81IN14O14S2 and a molecular weight of 1365.39 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-methoxyphenyl)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-methoxyphenyl)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: 10898563
• Molecular Formula: C56H81IN14O14S2
• Molecular Weight: 1365.39 g/mol
• Exact Mass: 1364.45
• 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-methoxyphenyl)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(OC)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/C56H81IN14O14S2/c1-8-30(2)45-52(81)69-46(31(3)72)53(82)66-40(26-42(58)73)50(79)67-41(29-86-87-56(20-10-9-11-21-56)27-43(74)64-39(51(80)68-45)24-32-14-17-34(84-7)18-15-32)48(77)62-28-44(75)63-37(13-12-22-61-54(83)85-55(4,5)6)49(78)65-38(47(59)76)25-33-16-19-36(70-71-60)35(57)23-33/h14-19,23,30-31,37-41,45-46,72H,8-13,20-22,24-29H2,1-7H3,(H2,58,73)(H2,59,76)(H,61,83)(H,62,77)(H,63,75)(H,64,74)(H,65,78)(H,66,82)(H,67,79)(H,68,80)(H,69,81)/t30-,31+,37-,38-,39-,40-,41-,45-,46-/m0/s1
• InChIKey: XIIHTCOQUNQZLX-OPYANIMVSA-N
• XLogP: 2.12
• TPSA: 435.53 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 17
• Rotatable Bonds: 22
• Heavy Atoms: 87
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1365.39
LogP ≤ 5	2.12
H-Bond Donors ≤ 5	12
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-methoxyphenyl)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-methoxyphenyl)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 10898563) 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-methoxyphenyl)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-methoxyphenyl)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-methoxyphenyl)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(OC)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-methoxyphenyl)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 XIIHTCOQUNQZLX-OPYANIMVSA-N. The full InChI is InChI=1S/C56H81IN14O14S2/c1-8-30(2)45-52(81)69-46(31(3)72)53(82)66-40(26-42(58)73)50(79)67-41(29-86-87-56(20-10-9-11-21-56)27-43(74)64-39(51(80)68-45)24-32-14-17-34(84-7)18-15-32)48(77)62-28-44(75)63-37(13-12-22-61-54(83)85-55(4,5)6)49(78)65-38(47(59)76)25-33-16-19-36(70-71-60)35(57)23-33/h14-19,23,30-31,37-41,45-46,72H,8-13,20-22,24-29H2,1-7H3,(H2,58,73)(H2,59,76)(H,61,83)(H,62,77)(H,63,75)(H,64,74)(H,65,78)(H,66,82)(H,67,79)(H,68,80)(H,69,81)/t30-,31+,37-,38-,39-,40-,41-,45-,46-/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-methoxyphenyl)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-methoxyphenyl)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 1365.39 g/mol, XLogP of 2.12, 22 rotatable bonds, 12 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-methoxyphenyl)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 10898563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).