(2S,3S,4S,5R,6S)-6-[2-[[(2S)-2-[[(2S)-2-[[(2S)-6-[3-[5-(3-azidopropanoylamino)-2-[[[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-methylamino]methyl]indol-1-yl]propanoylamino]-2-[3-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]hexanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]-5-[[2-[(19S)-19-ethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-10-yl]ethyl-propan-2-ylcarbamoyl]oxymethyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid — IUPAC name, SMILES, InChIKey & properties

Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

About (2S,3S,4S,5R,6S)-6-[2-[[(2S)-2-[[(2S)-2-[[(2S)-6-[3-[5-(3-azidopropanoylamino)-2-[[[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-methylamino]methyl]indol-1-yl]propanoylamino]-2-[3-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]hexanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]-5-[[2-[(19S)-19-ethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-10-yl]ethyl-propan-2-ylcarbamoyl]oxymethyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

(2S,3S,4S,5R,6S)-6-[2-[[(2S)-2-[[(2S)-2-[[(2S)-6-[3-[5-(3-azidopropanoylamino)-2-[[[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-methylamino]methyl]indol-1-yl]propanoylamino]-2-[3-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]hexanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]-5-[[2-[(19S)-19-ethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-10-yl]ethyl-propan-2-ylcarbamoyl]oxymethyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid (PubChem CID 171466789) has the molecular formula C103H133N15O29 and a molecular weight of 2045.27 g/mol. Its IUPAC name is (2S,3S,4S,5R,6S)-6-[2-[[(2S)-2-[[(2S)-2-[[(2S)-6-[3-[5-(3-azidopropanoylamino)-2-[[[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-methylamino]methyl]indol-1-yl]propanoylamino]-2-[3-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]hexanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]-5-[[2-[(19S)-19-ethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-10-yl]ethyl-propan-2-ylcarbamoyl]oxymethyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid.

Molecular Properties

Compound Name	(2S,3S,4S,5R,6S)-6-[2-[[(2S)-2-[[(2S)-2-[[(2S)-6-[3-[5-(3-azidopropanoylamino)-2-[[[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-methylamino]methyl]indol-1-yl]propanoylamino]-2-[3-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]hexanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]-5-[[2-[(19S)-19-ethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-10-yl]ethyl-propan-2-ylcarbamoyl]oxymethyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
PubChem CID	171466789
Molecular Formula	C103H133N15O29
Molecular Weight	2045.27 g/mol
Exact Mass	2043.94
IUPAC Name	(2S,3S,4S,5R,6S)-6-[2-[[(2S)-2-[[(2S)-2-[[(2S)-6-[3-[5-(3-azidopropanoylamino)-2-[[[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-methylamino]methyl]indol-1-yl]propanoylamino]-2-[3-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]hexanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]-5-[[2-[(19S)-19-ethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-10-yl]ethyl-propan-2-ylcarbamoyl]oxymethyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILES	CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1ccccc1c2CCN(C(=O)OCc1ccc(NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CCCCNC(=O)CCn2c(CN(C)N(C)C(=O)OCC3c4ccccc4-c4ccccc43)cc3cc(NC(=O)CCN=[N+]=[N-])ccc32)NC(=O)CCOCCOCCOCCOCCOCCOCCOCCOC)C(C)C)c(O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)c1)C(C)C
InChI	InChI=1S/C103H133N15O29/c1-10-103(134)78-56-83-89-75(58-118(83)97(128)77(78)61-143-100(103)131)73(74-23-15-16-24-79(74)110-89)31-36-116(63(4)5)102(133)144-59-65-26-28-80(84(53-65)146-99-92(124)90(122)91(123)93(147-99)98(129)130)111-94(125)64(6)107-96(127)88(62(2)3)112-95(126)81(109-87(121)33-38-136-41-42-138-45-46-140-49-50-142-52-51-141-48-47-139-44-43-137-40-39-135-9)25-17-18-34-105-85(119)32-37-117-68(55-66-54-67(27-29-82(66)117)108-86(120)30-35-106-113-104)57-114(7)115(8)101(132)145-60-76-71-21-13-11-19-69(71)70-20-12-14-22-72(70)76/h11-16,19-24,26-29,53-56,62-64,76,81,88,90-93,99,122-124,134H,10,17-18,25,30-52,57-61H2,1-9H3,(H,105,119)(H,107,127)(H,108,120)(H,109,121)(H,111,125)(H,112,126)(H,129,130)/t64-,81-,88-,90-,91-,92+,93-,99+,103-/m0/s1
InChIKey	KSICVFDDYFZIFT-SEANQERASA-N
XLogP	7.36
TPSA	562.32 Å²
H-Bond Donors	11
H-Bond Acceptors	33
Rotatable Bonds	59
Heavy Atoms	147
Complexity	—

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2045.27
LogP ≤ 5	7.36
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	33

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', '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'}

Analyze (2S,3S,4S,5R,6S)-6-[2-[[(2S)-2-[[(2S)-2-[[(2S)-6-[3-[5-(3-azidopropanoylamino)-2-[[[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-methylamino]methyl]indol-1-yl]propanoylamino]-2-[3-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]hexanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]-5-[[2-[(19S)-19-ethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-10-yl]ethyl-propan-2-ylcarbamoyl]oxymethyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid with MolForge

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Related Compounds

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4S,5R,6S)-6-[2-[[(2S)-2-[[(2S)-2-[[(2S)-6-[3-[5-(3-azidopropanoylamino)-2-[[[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-methylamino]methyl]indol-1-yl]propanoylamino]-2-[3-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]hexanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]-5-[[2-[(19S)-19-ethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-10-yl]ethyl-propan-2-ylcarbamoyl]oxymethyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?

The IUPAC name of (2S,3S,4S,5R,6S)-6-[2-[[(2S)-2-[[(2S)-2-[[(2S)-6-[3-[5-(3-azidopropanoylamino)-2-[[[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-methylamino]methyl]indol-1-yl]propanoylamino]-2-[3-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]hexanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]-5-[[2-[(19S)-19-ethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-10-yl]ethyl-propan-2-ylcarbamoyl]oxymethyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid (CID 171466789) is (2S,3S,4S,5R,6S)-6-[2-[[(2S)-2-[[(2S)-2-[[(2S)-6-[3-[5-(3-azidopropanoylamino)-2-[[[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-methylamino]methyl]indol-1-yl]propanoylamino]-2-[3-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]hexanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]-5-[[2-[(19S)-19-ethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-10-yl]ethyl-propan-2-ylcarbamoyl]oxymethyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid.

What is the SMILES notation for (2S,3S,4S,5R,6S)-6-[2-[[(2S)-2-[[(2S)-2-[[(2S)-6-[3-[5-(3-azidopropanoylamino)-2-[[[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-methylamino]methyl]indol-1-yl]propanoylamino]-2-[3-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]hexanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]-5-[[2-[(19S)-19-ethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-10-yl]ethyl-propan-2-ylcarbamoyl]oxymethyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?

The canonical SMILES for (2S,3S,4S,5R,6S)-6-[2-[[(2S)-2-[[(2S)-2-[[(2S)-6-[3-[5-(3-azidopropanoylamino)-2-[[[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-methylamino]methyl]indol-1-yl]propanoylamino]-2-[3-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]hexanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]-5-[[2-[(19S)-19-ethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-10-yl]ethyl-propan-2-ylcarbamoyl]oxymethyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid is CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1ccccc1c2CCN(C(=O)OCc1ccc(NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CCCCNC(=O)CCn2c(CN(C)N(C)C(=O)OCC3c4ccccc4-c4ccccc43)cc3cc(NC(=O)CCN=[N+]=[N-])ccc32)NC(=O)CCOCCOCCOCCOCCOCCOCCOCCOC)C(C)C)c(O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)c1)C(C)C.

What is the InChIKey of (2S,3S,4S,5R,6S)-6-[2-[[(2S)-2-[[(2S)-2-[[(2S)-6-[3-[5-(3-azidopropanoylamino)-2-[[[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-methylamino]methyl]indol-1-yl]propanoylamino]-2-[3-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]hexanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]-5-[[2-[(19S)-19-ethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-10-yl]ethyl-propan-2-ylcarbamoyl]oxymethyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?

The InChIKey is KSICVFDDYFZIFT-SEANQERASA-N. The full InChI is InChI=1S/C103H133N15O29/c1-10-103(134)78-56-83-89-75(58-118(83)97(128)77(78)61-143-100(103)131)73(74-23-15-16-24-79(74)110-89)31-36-116(63(4)5)102(133)144-59-65-26-28-80(84(53-65)146-99-92(124)90(122)91(123)93(147-99)98(129)130)111-94(125)64(6)107-96(127)88(62(2)3)112-95(126)81(109-87(121)33-38-136-41-42-138-45-46-140-49-50-142-52-51-141-48-47-139-44-43-137-40-39-135-9)25-17-18-34-105-85(119)32-37-117-68(55-66-54-67(27-29-82(66)117)108-86(120)30-35-106-113-104)57-114(7)115(8)101(132)145-60-76-71-21-13-11-19-69(71)70-20-12-14-22-72(70)76/h11-16,19-24,26-29,53-56,62-64,76,81,88,90-93,99,122-124,134H,10,17-18,25,30-52,57-61H2,1-9H3,(H,105,119)(H,107,127)(H,108,120)(H,109,121)(H,111,125)(H,112,126)(H,129,130)/t64-,81-,88-,90-,91-,92+,93-,99+,103-/m0/s1.

What are the key properties of (2S,3S,4S,5R,6S)-6-[2-[[(2S)-2-[[(2S)-2-[[(2S)-6-[3-[5-(3-azidopropanoylamino)-2-[[[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-methylamino]methyl]indol-1-yl]propanoylamino]-2-[3-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]hexanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]-5-[[2-[(19S)-19-ethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-10-yl]ethyl-propan-2-ylcarbamoyl]oxymethyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?

Where does this data come from?

All data for (2S,3S,4S,5R,6S)-6-[2-[[(2S)-2-[[(2S)-2-[[(2S)-6-[3-[5-(3-azidopropanoylamino)-2-[[[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-methylamino]methyl]indol-1-yl]propanoylamino]-2-[3-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]hexanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]-5-[[2-[(19S)-19-ethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-10-yl]ethyl-propan-2-ylcarbamoyl]oxymethyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid is sourced from PubChem (CID 171466789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).