[4-[[(2S)-2-[[1-[2-[2-[2-[2-[[4-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]cyclobutanecarbonyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl N-[(2S)-1-[[(4bS,8S,8aR)-8-[[(1S,4aS,10aR)-6-hydroxy-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carbonyl]carbamoyl]-4b,8-dimethyl-5,6,7,8a,9,10-hexahydrophenanthren-3-yl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate — IUPAC name, SMILES, InChIKey & properties

Name: [4-[[(2S)-2-[[1-[2-[2-[2-[2-[[4-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]cyclobutanecarbonyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl N-[(2S)-1-[[(4bS,8S,8aR)-8-[[(1S,4aS,10aR)-6-hydroxy-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carbonyl]carbamoyl]-4b,8-dimethyl-5,6,7,8a,9,10-hexahydrophenanthren-3-yl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

About [4-[[(2S)-2-[[1-[2-[2-[2-[2-[[4-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]cyclobutanecarbonyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl N-[(2S)-1-[[(4bS,8S,8aR)-8-[[(1S,4aS,10aR)-6-hydroxy-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carbonyl]carbamoyl]-4b,8-dimethyl-5,6,7,8a,9,10-hexahydrophenanthren-3-yl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate

[4-[[(2S)-2-[[1-[2-[2-[2-[2-[[4-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]cyclobutanecarbonyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl N-[(2S)-1-[[(4bS,8S,8aR)-8-[[(1S,4aS,10aR)-6-hydroxy-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carbonyl]carbamoyl]-4b,8-dimethyl-5,6,7,8a,9,10-hexahydrophenanthren-3-yl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate (PubChem CID 164704921) has the molecular formula C84H104N10O16 and a molecular weight of 1509.81 g/mol. Its IUPAC name is [4-[[(2S)-2-[[1-[2-[2-[2-[2-[[4-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]cyclobutanecarbonyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl N-[(2S)-1-[[(4bS,8S,8aR)-8-[[(1S,4aS,10aR)-6-hydroxy-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carbonyl]carbamoyl]-4b,8-dimethyl-5,6,7,8a,9,10-hexahydrophenanthren-3-yl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate.

Molecular Properties

Compound Name	[4-[[(2S)-2-[[1-[2-[2-[2-[2-[[4-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]cyclobutanecarbonyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl N-[(2S)-1-[[(4bS,8S,8aR)-8-[[(1S,4aS,10aR)-6-hydroxy-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carbonyl]carbamoyl]-4b,8-dimethyl-5,6,7,8a,9,10-hexahydrophenanthren-3-yl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate
PubChem CID	164704921
Molecular Formula	C84H104N10O16
Molecular Weight	1509.81 g/mol
Exact Mass	1508.76
IUPAC Name	[4-[[(2S)-2-[[1-[2-[2-[2-[2-[[4-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]cyclobutanecarbonyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl N-[(2S)-1-[[(4bS,8S,8aR)-8-[[(1S,4aS,10aR)-6-hydroxy-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carbonyl]carbamoyl]-4b,8-dimethyl-5,6,7,8a,9,10-hexahydrophenanthren-3-yl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate
SMILES	C[C@]1(C(=O)NC(=O)[C@@]2(C)CCC[C@]3(C)c4cc(NC(=O)[C@H](CO)NC(=O)OCc5ccc(NC(=O)[C@H](CCCNC(N)=O)NC(=O)C6(C(=O)NCCOCCOCCOCCNC(=O)CCC(=O)N7Cc8ccccc8C#Cc8ccccc87)CCC6)cc5)ccc4CC[C@@H]23)CCC[C@]2(C)c3cc(O)ccc3CC[C@@H]12
InChI	InChI=1S/C84H104N10O16/c1-80-34-10-36-82(3,74(101)93-75(102)83(4)37-11-35-81(2)64-50-62(96)29-23-57(64)25-31-69(81)83)68(80)30-24-56-22-28-61(49-63(56)80)90-73(100)66(52-95)92-79(106)110-53-54-18-26-60(27-19-54)89-72(99)65(16-9-40-88-78(85)105)91-77(104)84(38-12-39-84)76(103)87-42-44-108-46-48-109-47-45-107-43-41-86-70(97)32-33-71(98)94-51-59-15-6-5-13-55(59)20-21-58-14-7-8-17-67(58)94/h5-8,13-15,17-19,22-23,26-29,49-50,65-66,68-69,95-96H,9-12,16,24-25,30-48,51-53H2,1-4H3,(H,86,97)(H,87,103)(H,89,99)(H,90,100)(H,91,104)(H,92,106)(H3,85,88,105)(H,93,101,102)/t65-,66-,68+,69+,80+,81+,82-,83-/m0/s1
InChIKey	XLXIQTYVKPLUAK-CASRNBNKSA-N
XLogP	8.03
TPSA	373.58 Å²
H-Bond Donors	11
H-Bond Acceptors	16
Rotatable Bonds	32
Heavy Atoms	110
Complexity	—

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1509.81
LogP ≤ 5	8.03
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze [4-[[(2S)-2-[[1-[2-[2-[2-[2-[[4-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]cyclobutanecarbonyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl N-[(2S)-1-[[(4bS,8S,8aR)-8-[[(1S,4aS,10aR)-6-hydroxy-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carbonyl]carbamoyl]-4b,8-dimethyl-5,6,7,8a,9,10-hexahydrophenanthren-3-yl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate with MolForge

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Related Compounds

Frequently Asked Questions

What is the IUPAC name of [4-[[(2S)-2-[[1-[2-[2-[2-[2-[[4-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]cyclobutanecarbonyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl N-[(2S)-1-[[(4bS,8S,8aR)-8-[[(1S,4aS,10aR)-6-hydroxy-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carbonyl]carbamoyl]-4b,8-dimethyl-5,6,7,8a,9,10-hexahydrophenanthren-3-yl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate?

The IUPAC name of [4-[[(2S)-2-[[1-[2-[2-[2-[2-[[4-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]cyclobutanecarbonyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl N-[(2S)-1-[[(4bS,8S,8aR)-8-[[(1S,4aS,10aR)-6-hydroxy-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carbonyl]carbamoyl]-4b,8-dimethyl-5,6,7,8a,9,10-hexahydrophenanthren-3-yl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate (CID 164704921) is [4-[[(2S)-2-[[1-[2-[2-[2-[2-[[4-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]cyclobutanecarbonyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl N-[(2S)-1-[[(4bS,8S,8aR)-8-[[(1S,4aS,10aR)-6-hydroxy-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carbonyl]carbamoyl]-4b,8-dimethyl-5,6,7,8a,9,10-hexahydrophenanthren-3-yl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate.

What is the SMILES notation for [4-[[(2S)-2-[[1-[2-[2-[2-[2-[[4-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]cyclobutanecarbonyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl N-[(2S)-1-[[(4bS,8S,8aR)-8-[[(1S,4aS,10aR)-6-hydroxy-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carbonyl]carbamoyl]-4b,8-dimethyl-5,6,7,8a,9,10-hexahydrophenanthren-3-yl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate?

The canonical SMILES for [4-[[(2S)-2-[[1-[2-[2-[2-[2-[[4-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]cyclobutanecarbonyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl N-[(2S)-1-[[(4bS,8S,8aR)-8-[[(1S,4aS,10aR)-6-hydroxy-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carbonyl]carbamoyl]-4b,8-dimethyl-5,6,7,8a,9,10-hexahydrophenanthren-3-yl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate is C[C@]1(C(=O)NC(=O)[C@@]2(C)CCC[C@]3(C)c4cc(NC(=O)[C@H](CO)NC(=O)OCc5ccc(NC(=O)[C@H](CCCNC(N)=O)NC(=O)C6(C(=O)NCCOCCOCCOCCNC(=O)CCC(=O)N7Cc8ccccc8C#Cc8ccccc87)CCC6)cc5)ccc4CC[C@@H]23)CCC[C@]2(C)c3cc(O)ccc3CC[C@@H]12.

What is the InChIKey of [4-[[(2S)-2-[[1-[2-[2-[2-[2-[[4-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]cyclobutanecarbonyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl N-[(2S)-1-[[(4bS,8S,8aR)-8-[[(1S,4aS,10aR)-6-hydroxy-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carbonyl]carbamoyl]-4b,8-dimethyl-5,6,7,8a,9,10-hexahydrophenanthren-3-yl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate?

The InChIKey is XLXIQTYVKPLUAK-CASRNBNKSA-N. The full InChI is InChI=1S/C84H104N10O16/c1-80-34-10-36-82(3,74(101)93-75(102)83(4)37-11-35-81(2)64-50-62(96)29-23-57(64)25-31-69(81)83)68(80)30-24-56-22-28-61(49-63(56)80)90-73(100)66(52-95)92-79(106)110-53-54-18-26-60(27-19-54)89-72(99)65(16-9-40-88-78(85)105)91-77(104)84(38-12-39-84)76(103)87-42-44-108-46-48-109-47-45-107-43-41-86-70(97)32-33-71(98)94-51-59-15-6-5-13-55(59)20-21-58-14-7-8-17-67(58)94/h5-8,13-15,17-19,22-23,26-29,49-50,65-66,68-69,95-96H,9-12,16,24-25,30-48,51-53H2,1-4H3,(H,86,97)(H,87,103)(H,89,99)(H,90,100)(H,91,104)(H,92,106)(H3,85,88,105)(H,93,101,102)/t65-,66-,68+,69+,80+,81+,82-,83-/m0/s1.

What are the key properties of [4-[[(2S)-2-[[1-[2-[2-[2-[2-[[4-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]cyclobutanecarbonyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl N-[(2S)-1-[[(4bS,8S,8aR)-8-[[(1S,4aS,10aR)-6-hydroxy-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carbonyl]carbamoyl]-4b,8-dimethyl-5,6,7,8a,9,10-hexahydrophenanthren-3-yl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate?

Where does this data come from?

All data for [4-[[(2S)-2-[[1-[2-[2-[2-[2-[[4-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]cyclobutanecarbonyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl N-[(2S)-1-[[(4bS,8S,8aR)-8-[[(1S,4aS,10aR)-6-hydroxy-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carbonyl]carbamoyl]-4b,8-dimethyl-5,6,7,8a,9,10-hexahydrophenanthren-3-yl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 164704921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).