methyl (2S)-2-amino-8-[2-[(5R,7S,10R,16S)-14-[2-[[(7S)-7-amino-7-methoxycarbonyl-6,8-dihydro-5H-naphthalen-1-yl]oxy]benzoyl]-7,16-dimethyl-6,9,15,18-tetraoxo-4,8,14,17-tetrazadispiro[4.4.410.45]octadecane-4-carbonyl]phenoxy]-3,4-dihydro-1H-naphthalene-2-carboxylate

C54H58N6O12 — CID 139654380

IUPACmethyl (2S)-2-amino-8-[2-[(5R,7S,10R,16S)-14-[2-[[(7S)-7-amino-7-methoxycarbonyl-6,8-dihydro-5H-naphthalen-1-yl]oxy]benzoyl]-7,16-dimethyl-6,9,15,18-tetraoxo-4,8,14,17-tetrazadispiro[4.4.410.45]octadecane-4-carbonyl]phenoxy]-3,4-dihydro-1H-naphthalene-2-carboxylate
SMILESCOC(=O)[C@]1(N)CCc2cccc(Oc3ccccc3C(=O)N3CCC[C@@]34C(=O)N[C@@H](C)C(=O)[C@]3(CCCN3C(=O)c3ccccc3Oc3cccc5c3C[C@](N)(C(=O)OC)CC5)C(=O)N[C@@H](C)C4=O)c2C1
InChIInChI=1S/C54H58N6O12/c1-31-43(61)53(23-11-27-59(53)45(63)35-15-5-7-17-39(35)71-41-19-9-13-33-21-25-51(55,29-37(33)41)49(67)69-3)48(66)58-32(2)44(62)54(47(65)57-31)24-12-28-60(54)46(64)36-16-6-8-18-40(36)72-42-20-10-14-34-22-26-52(56,30-38(34)42)50(68)70-4/h5-10,13-20,31-32H,11-12,21-30,55-56H2,1-4H3,(H,57,65)(H,58,66)/t31-,32-,51-,52-,53+,54+/m0/s1
InChIKeyWUNDHGWZJIPVEG-YULJFQPJSA-N
MW983.09 g/mol
LogP3.80
Rot. Bonds8

About methyl (2S)-2-amino-8-[2-[(5R,7S,10R,16S)-14-[2-[[(7S)-7-amino-7-methoxycarbonyl-6,8-dihydro-5H-naphthalen-1-yl]oxy]benzoyl]-7,16-dimethyl-6,9,15,18-tetraoxo-4,8,14,17-tetrazadispiro[4.4.410.45]octadecane-4-carbonyl]phenoxy]-3,4-dihydro-1H-naphthalene-2-carboxylate

methyl (2S)-2-amino-8-[2-[(5R,7S,10R,16S)-14-[2-[[(7S)-7-amino-7-methoxycarbonyl-6,8-dihydro-5H-naphthalen-1-yl]oxy]benzoyl]-7,16-dimethyl-6,9,15,18-tetraoxo-4,8,14,17-tetrazadispiro[4.4.410.45]octadecane-4-carbonyl]phenoxy]-3,4-dihydro-1H-naphthalene-2-carboxylate (PubChem CID 139654380) has the molecular formula C54H58N6O12 and a molecular weight of 983.09 g/mol. Its IUPAC name is methyl (2S)-2-amino-8-[2-[(5R,7S,10R,16S)-14-[2-[[(7S)-7-amino-7-methoxycarbonyl-6,8-dihydro-5H-naphthalen-1-yl]oxy]benzoyl]-7,16-dimethyl-6,9,15,18-tetraoxo-4,8,14,17-tetrazadispiro[4.4.410.45]octadecane-4-carbonyl]phenoxy]-3,4-dihydro-1H-naphthalene-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S)-2-amino-8-[2-[(5R,7S,10R,16S)-14-[2-[[(7S)-7-amino-7-methoxycarbonyl-6,8-dihydro-5H-naphthalen-1-yl]oxy]benzoyl]-7,16-dimethyl-6,9,15,18-tetraoxo-4,8,14,17-tetrazadispiro[4.4.410.45]octadecane-4-carbonyl]phenoxy]-3,4-dihydro-1H-naphthalene-2-carboxylate
PubChem CID139654380
Molecular FormulaC54H58N6O12
Molecular Weight983.09 g/mol
Exact Mass982.41
IUPAC Namemethyl (2S)-2-amino-8-[2-[(5R,7S,10R,16S)-14-[2-[[(7S)-7-amino-7-methoxycarbonyl-6,8-dihydro-5H-naphthalen-1-yl]oxy]benzoyl]-7,16-dimethyl-6,9,15,18-tetraoxo-4,8,14,17-tetrazadispiro[4.4.410.45]octadecane-4-carbonyl]phenoxy]-3,4-dihydro-1H-naphthalene-2-carboxylate
SMILESCOC(=O)[C@]1(N)CCc2cccc(Oc3ccccc3C(=O)N3CCC[C@@]34C(=O)N[C@@H](C)C(=O)[C@]3(CCCN3C(=O)c3ccccc3Oc3cccc5c3C[C@](N)(C(=O)OC)CC5)C(=O)N[C@@H](C)C4=O)c2C1
InChIInChI=1S/C54H58N6O12/c1-31-43(61)53(23-11-27-59(53)45(63)35-15-5-7-17-39(35)71-41-19-9-13-33-21-25-51(55,29-37(33)41)49(67)69-3)48(66)58-32(2)44(62)54(47(65)57-31)24-12-28-60(54)46(64)36-16-6-8-18-40(36)72-42-20-10-14-34-22-26-52(56,30-38(34)42)50(68)70-4/h5-10,13-20,31-32H,11-12,21-30,55-56H2,1-4H3,(H,57,65)(H,58,66)/t31-,32-,51-,52-,53+,54+/m0/s1
InChIKeyWUNDHGWZJIPVEG-YULJFQPJSA-N
XLogP3.80
TPSA256.06 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds8
Heavy Atoms72
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500983.09
LogP ≤ 53.80
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze methyl (2S)-2-amino-8-[2-[(5R,7S,10R,16S)-14-[2-[[(7S)-7-amino-7-methoxycarbonyl-6,8-dihydro-5H-naphthalen-1-yl]oxy]benzoyl]-7,16-dimethyl-6,9,15,18-tetraoxo-4,8,14,17-tetrazadispiro[4.4.410.45]octadecane-4-carbonyl]phenoxy]-3,4-dihydro-1H-naphthalene-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-amino-8-[2-[(5R,7S,10R,16S)-14-[2-[[(7S)-7-amino-7-methoxycarbonyl-6,8-dihydro-5H-naphthalen-1-yl]oxy]benzoyl]-7,16-dimethyl-6,9,15,18-tetraoxo-4,8,14,17-tetrazadispiro[4.4.410.45]octadecane-4-carbonyl]phenoxy]-3,4-dihydro-1H-naphthalene-2-carboxylate?
The IUPAC name of methyl (2S)-2-amino-8-[2-[(5R,7S,10R,16S)-14-[2-[[(7S)-7-amino-7-methoxycarbonyl-6,8-dihydro-5H-naphthalen-1-yl]oxy]benzoyl]-7,16-dimethyl-6,9,15,18-tetraoxo-4,8,14,17-tetrazadispiro[4.4.410.45]octadecane-4-carbonyl]phenoxy]-3,4-dihydro-1H-naphthalene-2-carboxylate (CID 139654380) is methyl (2S)-2-amino-8-[2-[(5R,7S,10R,16S)-14-[2-[[(7S)-7-amino-7-methoxycarbonyl-6,8-dihydro-5H-naphthalen-1-yl]oxy]benzoyl]-7,16-dimethyl-6,9,15,18-tetraoxo-4,8,14,17-tetrazadispiro[4.4.410.45]octadecane-4-carbonyl]phenoxy]-3,4-dihydro-1H-naphthalene-2-carboxylate.
What is the SMILES notation for methyl (2S)-2-amino-8-[2-[(5R,7S,10R,16S)-14-[2-[[(7S)-7-amino-7-methoxycarbonyl-6,8-dihydro-5H-naphthalen-1-yl]oxy]benzoyl]-7,16-dimethyl-6,9,15,18-tetraoxo-4,8,14,17-tetrazadispiro[4.4.410.45]octadecane-4-carbonyl]phenoxy]-3,4-dihydro-1H-naphthalene-2-carboxylate?
The canonical SMILES for methyl (2S)-2-amino-8-[2-[(5R,7S,10R,16S)-14-[2-[[(7S)-7-amino-7-methoxycarbonyl-6,8-dihydro-5H-naphthalen-1-yl]oxy]benzoyl]-7,16-dimethyl-6,9,15,18-tetraoxo-4,8,14,17-tetrazadispiro[4.4.410.45]octadecane-4-carbonyl]phenoxy]-3,4-dihydro-1H-naphthalene-2-carboxylate is COC(=O)[C@]1(N)CCc2cccc(Oc3ccccc3C(=O)N3CCC[C@@]34C(=O)N[C@@H](C)C(=O)[C@]3(CCCN3C(=O)c3ccccc3Oc3cccc5c3C[C@](N)(C(=O)OC)CC5)C(=O)N[C@@H](C)C4=O)c2C1.
What is the InChIKey of methyl (2S)-2-amino-8-[2-[(5R,7S,10R,16S)-14-[2-[[(7S)-7-amino-7-methoxycarbonyl-6,8-dihydro-5H-naphthalen-1-yl]oxy]benzoyl]-7,16-dimethyl-6,9,15,18-tetraoxo-4,8,14,17-tetrazadispiro[4.4.410.45]octadecane-4-carbonyl]phenoxy]-3,4-dihydro-1H-naphthalene-2-carboxylate?
The InChIKey is WUNDHGWZJIPVEG-YULJFQPJSA-N. The full InChI is InChI=1S/C54H58N6O12/c1-31-43(61)53(23-11-27-59(53)45(63)35-15-5-7-17-39(35)71-41-19-9-13-33-21-25-51(55,29-37(33)41)49(67)69-3)48(66)58-32(2)44(62)54(47(65)57-31)24-12-28-60(54)46(64)36-16-6-8-18-40(36)72-42-20-10-14-34-22-26-52(56,30-38(34)42)50(68)70-4/h5-10,13-20,31-32H,11-12,21-30,55-56H2,1-4H3,(H,57,65)(H,58,66)/t31-,32-,51-,52-,53+,54+/m0/s1.
What are the key properties of methyl (2S)-2-amino-8-[2-[(5R,7S,10R,16S)-14-[2-[[(7S)-7-amino-7-methoxycarbonyl-6,8-dihydro-5H-naphthalen-1-yl]oxy]benzoyl]-7,16-dimethyl-6,9,15,18-tetraoxo-4,8,14,17-tetrazadispiro[4.4.410.45]octadecane-4-carbonyl]phenoxy]-3,4-dihydro-1H-naphthalene-2-carboxylate?
methyl (2S)-2-amino-8-[2-[(5R,7S,10R,16S)-14-[2-[[(7S)-7-amino-7-methoxycarbonyl-6,8-dihydro-5H-naphthalen-1-yl]oxy]benzoyl]-7,16-dimethyl-6,9,15,18-tetraoxo-4,8,14,17-tetrazadispiro[4.4.410.45]octadecane-4-carbonyl]phenoxy]-3,4-dihydro-1H-naphthalene-2-carboxylate has a molecular weight of 983.09 g/mol, XLogP of 3.80, 8 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-amino-8-[2-[(5R,7S,10R,16S)-14-[2-[[(7S)-7-amino-7-methoxycarbonyl-6,8-dihydro-5H-naphthalen-1-yl]oxy]benzoyl]-7,16-dimethyl-6,9,15,18-tetraoxo-4,8,14,17-tetrazadispiro[4.4.410.45]octadecane-4-carbonyl]phenoxy]-3,4-dihydro-1H-naphthalene-2-carboxylate is sourced from PubChem (CID 139654380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).