2-[[(4R)-5-[[(3S,6R)-6-[[4-[[(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]carbamoyloxymethyl]phenyl]carbamoyl]-9-(carbamoylamino)-2-methyl-4-oxononan-3-yl]amino]-4-[3-[2-[2-[2-[2-[[4-[(11Z)-12-hydrazinyl-11-[2-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethoxy]ethylamino]-6H-benzo[c][1]benzazocin-5-yl]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-5-oxopentanoyl]amino]ethanesulfonic acid — IUPAC name, SMILES, InChIKey & properties

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

About 2-[[(4R)-5-[[(3S,6R)-6-[[4-[[(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]carbamoyloxymethyl]phenyl]carbamoyl]-9-(carbamoylamino)-2-methyl-4-oxononan-3-yl]amino]-4-[3-[2-[2-[2-[2-[[4-[(11Z)-12-hydrazinyl-11-[2-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethoxy]ethylamino]-6H-benzo[c][1]benzazocin-5-yl]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-5-oxopentanoyl]amino]ethanesulfonic acid

2-[[(4R)-5-[[(3S,6R)-6-[[4-[[(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]carbamoyloxymethyl]phenyl]carbamoyl]-9-(carbamoylamino)-2-methyl-4-oxononan-3-yl]amino]-4-[3-[2-[2-[2-[2-[[4-[(11Z)-12-hydrazinyl-11-[2-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethoxy]ethylamino]-6H-benzo[c][1]benzazocin-5-yl]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-5-oxopentanoyl]amino]ethanesulfonic acid (PubChem CID 159456489) has the molecular formula C100H142N14O23S and a molecular weight of 1940.38 g/mol. Its IUPAC name is 2-[[(4R)-5-[[(3S,6R)-6-[[4-[[(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]carbamoyloxymethyl]phenyl]carbamoyl]-9-(carbamoylamino)-2-methyl-4-oxononan-3-yl]amino]-4-[3-[2-[2-[2-[2-[[4-[(11Z)-12-hydrazinyl-11-[2-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethoxy]ethylamino]-6H-benzo[c][1]benzazocin-5-yl]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-5-oxopentanoyl]amino]ethanesulfonic acid.

Molecular Properties

Compound Name	2-[[(4R)-5-[[(3S,6R)-6-[[4-[[(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]carbamoyloxymethyl]phenyl]carbamoyl]-9-(carbamoylamino)-2-methyl-4-oxononan-3-yl]amino]-4-[3-[2-[2-[2-[2-[[4-[(11Z)-12-hydrazinyl-11-[2-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethoxy]ethylamino]-6H-benzo[c][1]benzazocin-5-yl]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-5-oxopentanoyl]amino]ethanesulfonic acid
PubChem CID	159456489
Molecular Formula	C100H142N14O23S
Molecular Weight	1940.38 g/mol
Exact Mass	1939.01
IUPAC Name	2-[[(4R)-5-[[(3S,6R)-6-[[4-[[(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]carbamoyloxymethyl]phenyl]carbamoyl]-9-(carbamoylamino)-2-methyl-4-oxononan-3-yl]amino]-4-[3-[2-[2-[2-[2-[[4-[(11Z)-12-hydrazinyl-11-[2-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethoxy]ethylamino]-6H-benzo[c][1]benzazocin-5-yl]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-5-oxopentanoyl]amino]ethanesulfonic acid
SMILES	CNCCOCCOCCOCCN/C1=C(\NN)c2ccccc2N(C(=O)CCC(=O)NCCOCCOCCOCCOCCC(=O)N[C@H](CCC(=O)NCCS(=O)(=O)O)C(=O)N[C@H](C(=O)CC(CCCNC(N)=O)C(=O)Nc2ccc(COC(=O)Nc3ccc4c(c3)[C@@]3(C)CCC[C@](C)(C(=O)NC(=O)[C@@]5(C)CCC[C@]6(C)c7cc(O)ccc7CC[C@@H]56)[C@@H]3CC4)cc2)C(C)C)Cc2ccccc21
InChI	InChI=1S/C100H142N14O23S/c1-66(2)88(81(116)61-70(16-12-41-107-95(101)125)91(121)108-72-26-20-67(21-27-72)65-137-96(126)109-73-28-22-68-24-31-82-97(3,77(68)62-73)37-13-39-99(82,5)93(123)112-94(124)100(6)40-14-38-98(4)78-63-74(115)29-23-69(78)25-32-83(98)100)111-92(122)79(30-33-84(117)105-45-60-138(127,128)129)110-86(119)36-46-130-50-54-134-58-59-136-56-52-132-48-43-104-85(118)34-35-87(120)114-64-71-15-8-9-17-75(71)89(90(113-102)76-18-10-11-19-80(76)114)106-44-49-133-53-57-135-55-51-131-47-42-103-7/h8-11,15,17-23,26-29,62-63,66,70,79,82-83,88,103,106,113,115H,12-14,16,24-25,30-61,64-65,102H2,1-7H3,(H,104,118)(H,105,117)(H,108,121)(H,109,126)(H,110,119)(H,111,122)(H3,101,107,125)(H,112,123,124)(H,127,128,129)/b90-89-/t70?,79-,82-,83-,88+,97-,98-,99+,100+/m1/s1
InChIKey	LUATXTYAUQJNDT-BIEMAVIQSA-N
XLogP	7.92
TPSA	523.82 Å²
H-Bond Donors	15
H-Bond Acceptors	26
Rotatable Bonds	56
Heavy Atoms	138
Complexity	—

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1940.38
LogP ≤ 5	7.92
H-Bond Donors ≤ 5	15
H-Bond Acceptors ≤ 10	26

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

Analyze 2-[[(4R)-5-[[(3S,6R)-6-[[4-[[(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]carbamoyloxymethyl]phenyl]carbamoyl]-9-(carbamoylamino)-2-methyl-4-oxononan-3-yl]amino]-4-[3-[2-[2-[2-[2-[[4-[(11Z)-12-hydrazinyl-11-[2-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethoxy]ethylamino]-6H-benzo[c][1]benzazocin-5-yl]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-5-oxopentanoyl]amino]ethanesulfonic acid with MolForge

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Related Compounds

Frequently Asked Questions

What is the IUPAC name of 2-[[(4R)-5-[[(3S,6R)-6-[[4-[[(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]carbamoyloxymethyl]phenyl]carbamoyl]-9-(carbamoylamino)-2-methyl-4-oxononan-3-yl]amino]-4-[3-[2-[2-[2-[2-[[4-[(11Z)-12-hydrazinyl-11-[2-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethoxy]ethylamino]-6H-benzo[c][1]benzazocin-5-yl]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-5-oxopentanoyl]amino]ethanesulfonic acid?

The IUPAC name of 2-[[(4R)-5-[[(3S,6R)-6-[[4-[[(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]carbamoyloxymethyl]phenyl]carbamoyl]-9-(carbamoylamino)-2-methyl-4-oxononan-3-yl]amino]-4-[3-[2-[2-[2-[2-[[4-[(11Z)-12-hydrazinyl-11-[2-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethoxy]ethylamino]-6H-benzo[c][1]benzazocin-5-yl]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-5-oxopentanoyl]amino]ethanesulfonic acid (CID 159456489) is 2-[[(4R)-5-[[(3S,6R)-6-[[4-[[(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]carbamoyloxymethyl]phenyl]carbamoyl]-9-(carbamoylamino)-2-methyl-4-oxononan-3-yl]amino]-4-[3-[2-[2-[2-[2-[[4-[(11Z)-12-hydrazinyl-11-[2-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethoxy]ethylamino]-6H-benzo[c][1]benzazocin-5-yl]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-5-oxopentanoyl]amino]ethanesulfonic acid.

What is the SMILES notation for 2-[[(4R)-5-[[(3S,6R)-6-[[4-[[(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]carbamoyloxymethyl]phenyl]carbamoyl]-9-(carbamoylamino)-2-methyl-4-oxononan-3-yl]amino]-4-[3-[2-[2-[2-[2-[[4-[(11Z)-12-hydrazinyl-11-[2-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethoxy]ethylamino]-6H-benzo[c][1]benzazocin-5-yl]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-5-oxopentanoyl]amino]ethanesulfonic acid?

The canonical SMILES for 2-[[(4R)-5-[[(3S,6R)-6-[[4-[[(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]carbamoyloxymethyl]phenyl]carbamoyl]-9-(carbamoylamino)-2-methyl-4-oxononan-3-yl]amino]-4-[3-[2-[2-[2-[2-[[4-[(11Z)-12-hydrazinyl-11-[2-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethoxy]ethylamino]-6H-benzo[c][1]benzazocin-5-yl]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-5-oxopentanoyl]amino]ethanesulfonic acid is CNCCOCCOCCOCCN/C1=C(\NN)c2ccccc2N(C(=O)CCC(=O)NCCOCCOCCOCCOCCC(=O)N[C@H](CCC(=O)NCCS(=O)(=O)O)C(=O)N[C@H](C(=O)CC(CCCNC(N)=O)C(=O)Nc2ccc(COC(=O)Nc3ccc4c(c3)[C@@]3(C)CCC[C@](C)(C(=O)NC(=O)[C@@]5(C)CCC[C@]6(C)c7cc(O)ccc7CC[C@@H]56)[C@@H]3CC4)cc2)C(C)C)Cc2ccccc21.

What is the InChIKey of 2-[[(4R)-5-[[(3S,6R)-6-[[4-[[(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]carbamoyloxymethyl]phenyl]carbamoyl]-9-(carbamoylamino)-2-methyl-4-oxononan-3-yl]amino]-4-[3-[2-[2-[2-[2-[[4-[(11Z)-12-hydrazinyl-11-[2-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethoxy]ethylamino]-6H-benzo[c][1]benzazocin-5-yl]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-5-oxopentanoyl]amino]ethanesulfonic acid?

The InChIKey is LUATXTYAUQJNDT-BIEMAVIQSA-N. The full InChI is InChI=1S/C100H142N14O23S/c1-66(2)88(81(116)61-70(16-12-41-107-95(101)125)91(121)108-72-26-20-67(21-27-72)65-137-96(126)109-73-28-22-68-24-31-82-97(3,77(68)62-73)37-13-39-99(82,5)93(123)112-94(124)100(6)40-14-38-98(4)78-63-74(115)29-23-69(78)25-32-83(98)100)111-92(122)79(30-33-84(117)105-45-60-138(127,128)129)110-86(119)36-46-130-50-54-134-58-59-136-56-52-132-48-43-104-85(118)34-35-87(120)114-64-71-15-8-9-17-75(71)89(90(113-102)76-18-10-11-19-80(76)114)106-44-49-133-53-57-135-55-51-131-47-42-103-7/h8-11,15,17-23,26-29,62-63,66,70,79,82-83,88,103,106,113,115H,12-14,16,24-25,30-61,64-65,102H2,1-7H3,(H,104,118)(H,105,117)(H,108,121)(H,109,126)(H,110,119)(H,111,122)(H3,101,107,125)(H,112,123,124)(H,127,128,129)/b90-89-/t70?,79-,82-,83-,88+,97-,98-,99+,100+/m1/s1.

What are the key properties of 2-[[(4R)-5-[[(3S,6R)-6-[[4-[[(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]carbamoyloxymethyl]phenyl]carbamoyl]-9-(carbamoylamino)-2-methyl-4-oxononan-3-yl]amino]-4-[3-[2-[2-[2-[2-[[4-[(11Z)-12-hydrazinyl-11-[2-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethoxy]ethylamino]-6H-benzo[c][1]benzazocin-5-yl]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-5-oxopentanoyl]amino]ethanesulfonic acid?

Where does this data come from?

All data for 2-[[(4R)-5-[[(3S,6R)-6-[[4-[[(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]carbamoyloxymethyl]phenyl]carbamoyl]-9-(carbamoylamino)-2-methyl-4-oxononan-3-yl]amino]-4-[3-[2-[2-[2-[2-[[4-[(11Z)-12-hydrazinyl-11-[2-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethoxy]ethylamino]-6H-benzo[c][1]benzazocin-5-yl]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-5-oxopentanoyl]amino]ethanesulfonic acid is sourced from PubChem (CID 159456489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).