2-[[(4R)-5-[[(2S)-1-[[(2S)-1-[4-[[(2S)-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]-1-hydroxy-3-oxobutan-2-yl]carbamoyloxymethyl]anilino]-5-(carbamoylamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-(methylamino)-5-oxopentanoyl]amino]-1-oxoethanesulfonic acid — IUPAC name, SMILES, InChIKey & properties

Name: 2-[[(4R)-5-[[(2S)-1-[[(2S)-1-[4-[[(2S)-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]-1-hydroxy-3-oxobutan-2-yl]carbamoyloxymethyl]anilino]-5-(carbamoylamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-(methylamino)-5-oxopentanoyl]amino]-1-oxoethanesulfonic acid — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

About 2-[[(4R)-5-[[(2S)-1-[[(2S)-1-[4-[[(2S)-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]-1-hydroxy-3-oxobutan-2-yl]carbamoyloxymethyl]anilino]-5-(carbamoylamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-(methylamino)-5-oxopentanoyl]amino]-1-oxoethanesulfonic acid

2-[[(4R)-5-[[(2S)-1-[[(2S)-1-[4-[[(2S)-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]-1-hydroxy-3-oxobutan-2-yl]carbamoyloxymethyl]anilino]-5-(carbamoylamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-(methylamino)-5-oxopentanoyl]amino]-1-oxoethanesulfonic acid (PubChem CID 165054495) has the molecular formula C65H89N9O16S and a molecular weight of 1284.54 g/mol. Its IUPAC name is 2-[[(4R)-5-[[(2S)-1-[[(2S)-1-[4-[[(2S)-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]-1-hydroxy-3-oxobutan-2-yl]carbamoyloxymethyl]anilino]-5-(carbamoylamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-(methylamino)-5-oxopentanoyl]amino]-1-oxoethanesulfonic acid.

Molecular Properties

Compound Name	2-[[(4R)-5-[[(2S)-1-[[(2S)-1-[4-[[(2S)-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]-1-hydroxy-3-oxobutan-2-yl]carbamoyloxymethyl]anilino]-5-(carbamoylamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-(methylamino)-5-oxopentanoyl]amino]-1-oxoethanesulfonic acid
PubChem CID	165054495
Molecular Formula	C65H89N9O16S
Molecular Weight	1284.54 g/mol
Exact Mass	1283.61
IUPAC Name	2-[[(4R)-5-[[(2S)-1-[[(2S)-1-[4-[[(2S)-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]-1-hydroxy-3-oxobutan-2-yl]carbamoyloxymethyl]anilino]-5-(carbamoylamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-(methylamino)-5-oxopentanoyl]amino]-1-oxoethanesulfonic acid
SMILES	CN[C@H](CCC(=O)NCC(=O)S(=O)(=O)O)C(=O)N[C@H](C(=O)N[C@@H](CCCNC(N)=O)C(=O)Nc1ccc(COC(=O)N[C@@H](CO)C(=O)Cc2ccc3c(c2)[C@@]2(C)CCC[C@](C)(C(=O)NC(=O)[C@@]4(C)CCC[C@]5(C)c6cc(O)ccc6CC[C@@H]45)[C@@H]2CC3)cc1)C(C)C
InChI	InChI=1S/C65H89N9O16S/c1-37(2)54(73-55(80)46(67-7)22-25-52(78)69-34-53(79)91(87,88)89)57(82)71-47(11-8-30-68-60(66)85)56(81)70-42-19-13-38(14-20-42)36-90-61(86)72-48(35-75)49(77)32-39-12-15-40-17-23-50-62(3,44(40)31-39)26-9-28-64(50,5)58(83)74-59(84)65(6)29-10-27-63(4)45-33-43(76)21-16-41(45)18-24-51(63)65/h12-16,19-21,31,33,37,46-48,50-51,54,67,75-76H,8-11,17-18,22-30,32,34-36H2,1-7H3,(H,69,78)(H,70,81)(H,71,82)(H,72,86)(H,73,80)(H3,66,68,85)(H,74,83,84)(H,87,88,89)/t46-,47+,48+,50-,51-,54+,62-,63-,64+,65+/m1/s1
InChIKey	IXIZSVNLCFCRQH-WDQRHDGOSA-N
XLogP	4.07
TPSA	397.02 Å²
H-Bond Donors	12
H-Bond Acceptors	16
Rotatable Bonds	26
Heavy Atoms	91
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1284.54
LogP ≤ 5	4.07
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Analyze 2-[[(4R)-5-[[(2S)-1-[[(2S)-1-[4-[[(2S)-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]-1-hydroxy-3-oxobutan-2-yl]carbamoyloxymethyl]anilino]-5-(carbamoylamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-(methylamino)-5-oxopentanoyl]amino]-1-oxoethanesulfonic acid with MolForge

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Related Compounds

Frequently Asked Questions

What is the IUPAC name of 2-[[(4R)-5-[[(2S)-1-[[(2S)-1-[4-[[(2S)-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]-1-hydroxy-3-oxobutan-2-yl]carbamoyloxymethyl]anilino]-5-(carbamoylamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-(methylamino)-5-oxopentanoyl]amino]-1-oxoethanesulfonic acid?

The IUPAC name of 2-[[(4R)-5-[[(2S)-1-[[(2S)-1-[4-[[(2S)-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]-1-hydroxy-3-oxobutan-2-yl]carbamoyloxymethyl]anilino]-5-(carbamoylamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-(methylamino)-5-oxopentanoyl]amino]-1-oxoethanesulfonic acid (CID 165054495) is 2-[[(4R)-5-[[(2S)-1-[[(2S)-1-[4-[[(2S)-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]-1-hydroxy-3-oxobutan-2-yl]carbamoyloxymethyl]anilino]-5-(carbamoylamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-(methylamino)-5-oxopentanoyl]amino]-1-oxoethanesulfonic acid.

What is the SMILES notation for 2-[[(4R)-5-[[(2S)-1-[[(2S)-1-[4-[[(2S)-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]-1-hydroxy-3-oxobutan-2-yl]carbamoyloxymethyl]anilino]-5-(carbamoylamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-(methylamino)-5-oxopentanoyl]amino]-1-oxoethanesulfonic acid?

The canonical SMILES for 2-[[(4R)-5-[[(2S)-1-[[(2S)-1-[4-[[(2S)-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]-1-hydroxy-3-oxobutan-2-yl]carbamoyloxymethyl]anilino]-5-(carbamoylamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-(methylamino)-5-oxopentanoyl]amino]-1-oxoethanesulfonic acid is CN[C@H](CCC(=O)NCC(=O)S(=O)(=O)O)C(=O)N[C@H](C(=O)N[C@@H](CCCNC(N)=O)C(=O)Nc1ccc(COC(=O)N[C@@H](CO)C(=O)Cc2ccc3c(c2)[C@@]2(C)CCC[C@](C)(C(=O)NC(=O)[C@@]4(C)CCC[C@]5(C)c6cc(O)ccc6CC[C@@H]45)[C@@H]2CC3)cc1)C(C)C.

What is the InChIKey of 2-[[(4R)-5-[[(2S)-1-[[(2S)-1-[4-[[(2S)-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]-1-hydroxy-3-oxobutan-2-yl]carbamoyloxymethyl]anilino]-5-(carbamoylamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-(methylamino)-5-oxopentanoyl]amino]-1-oxoethanesulfonic acid?

The InChIKey is IXIZSVNLCFCRQH-WDQRHDGOSA-N. The full InChI is InChI=1S/C65H89N9O16S/c1-37(2)54(73-55(80)46(67-7)22-25-52(78)69-34-53(79)91(87,88)89)57(82)71-47(11-8-30-68-60(66)85)56(81)70-42-19-13-38(14-20-42)36-90-61(86)72-48(35-75)49(77)32-39-12-15-40-17-23-50-62(3,44(40)31-39)26-9-28-64(50,5)58(83)74-59(84)65(6)29-10-27-63(4)45-33-43(76)21-16-41(45)18-24-51(63)65/h12-16,19-21,31,33,37,46-48,50-51,54,67,75-76H,8-11,17-18,22-30,32,34-36H2,1-7H3,(H,69,78)(H,70,81)(H,71,82)(H,72,86)(H,73,80)(H3,66,68,85)(H,74,83,84)(H,87,88,89)/t46-,47+,48+,50-,51-,54+,62-,63-,64+,65+/m1/s1.

What are the key properties of 2-[[(4R)-5-[[(2S)-1-[[(2S)-1-[4-[[(2S)-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]-1-hydroxy-3-oxobutan-2-yl]carbamoyloxymethyl]anilino]-5-(carbamoylamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-(methylamino)-5-oxopentanoyl]amino]-1-oxoethanesulfonic acid?

Where does this data come from?

All data for 2-[[(4R)-5-[[(2S)-1-[[(2S)-1-[4-[[(2S)-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]-1-hydroxy-3-oxobutan-2-yl]carbamoyloxymethyl]anilino]-5-(carbamoylamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-(methylamino)-5-oxopentanoyl]amino]-1-oxoethanesulfonic acid is sourced from PubChem (CID 165054495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).