(2R,3R,4S)-3-acetamido-2-[(1R,2R)-3-(cyclopropanecarbonylamino)-2-hydroxy-1-[2-oxo-5-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]pentoxy]propyl]-4-(diaminomethylideneamino)-3,4-dihydro-2H-pyran-6-carboxylic acid

C30H47N5O12 — CID 160751075

IUPAC(2R,3R,4S)-3-acetamido-2-[(1R,2R)-3-(cyclopropanecarbonylamino)-2-hydroxy-1-[2-oxo-5-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]pentoxy]propyl]-4-(diaminomethylideneamino)-3,4-dihydro-2H-pyran-6-carboxylic acid
SMILESC#CCOCCOCCOCCOCCCC(=O)CO[C@@H]([C@@H]1OC(C(=O)O)=C[C@H](N=C(N)N)[C@H]1NC(C)=O)[C@H](O)CNC(=O)C1CC1
InChIInChI=1S/C30H47N5O12/c1-3-8-42-10-12-44-14-15-45-13-11-43-9-4-5-21(37)18-46-26(23(38)17-33-28(39)20-6-7-20)27-25(34-19(2)36)22(35-30(31)32)16-24(47-27)29(40)41/h1,16,20,22-23,25-27,38H,4-15,17-18H2,2H3,(H,33,39)(H,34,36)(H,40,41)(H4,31,32,35)/t22-,23+,25+,26+,27+/m0/s1
InChIKeyRWVDHKJXBIHTMQ-LIOLAYKBSA-N
MW669.73 g/mol
LogP-2.18
Rot. Bonds25

About (2R,3R,4S)-3-acetamido-2-[(1R,2R)-3-(cyclopropanecarbonylamino)-2-hydroxy-1-[2-oxo-5-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]pentoxy]propyl]-4-(diaminomethylideneamino)-3,4-dihydro-2H-pyran-6-carboxylic acid

(2R,3R,4S)-3-acetamido-2-[(1R,2R)-3-(cyclopropanecarbonylamino)-2-hydroxy-1-[2-oxo-5-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]pentoxy]propyl]-4-(diaminomethylideneamino)-3,4-dihydro-2H-pyran-6-carboxylic acid (PubChem CID 160751075) has the molecular formula C30H47N5O12 and a molecular weight of 669.73 g/mol. Its IUPAC name is (2R,3R,4S)-3-acetamido-2-[(1R,2R)-3-(cyclopropanecarbonylamino)-2-hydroxy-1-[2-oxo-5-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]pentoxy]propyl]-4-(diaminomethylideneamino)-3,4-dihydro-2H-pyran-6-carboxylic acid.

Molecular Properties

Compound Name(2R,3R,4S)-3-acetamido-2-[(1R,2R)-3-(cyclopropanecarbonylamino)-2-hydroxy-1-[2-oxo-5-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]pentoxy]propyl]-4-(diaminomethylideneamino)-3,4-dihydro-2H-pyran-6-carboxylic acid
PubChem CID160751075
Molecular FormulaC30H47N5O12
Molecular Weight669.73 g/mol
Exact Mass669.32
IUPAC Name(2R,3R,4S)-3-acetamido-2-[(1R,2R)-3-(cyclopropanecarbonylamino)-2-hydroxy-1-[2-oxo-5-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]pentoxy]propyl]-4-(diaminomethylideneamino)-3,4-dihydro-2H-pyran-6-carboxylic acid
SMILESC#CCOCCOCCOCCOCCCC(=O)CO[C@@H]([C@@H]1OC(C(=O)O)=C[C@H](N=C(N)N)[C@H]1NC(C)=O)[C@H](O)CNC(=O)C1CC1
InChIInChI=1S/C30H47N5O12/c1-3-8-42-10-12-44-14-15-45-13-11-43-9-4-5-21(37)18-46-26(23(38)17-33-28(39)20-6-7-20)27-25(34-19(2)36)22(35-30(31)32)16-24(47-27)29(40)41/h1,16,20,22-23,25-27,38H,4-15,17-18H2,2H3,(H,33,39)(H,34,36)(H,40,41)(H4,31,32,35)/t22-,23+,25+,26+,27+/m0/s1
InChIKeyRWVDHKJXBIHTMQ-LIOLAYKBSA-N
XLogP-2.18
TPSA252.58 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds25
Heavy Atoms47
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500669.73
LogP ≤ 5-2.18
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze (2R,3R,4S)-3-acetamido-2-[(1R,2R)-3-(cyclopropanecarbonylamino)-2-hydroxy-1-[2-oxo-5-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]pentoxy]propyl]-4-(diaminomethylideneamino)-3,4-dihydro-2H-pyran-6-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S)-3-acetamido-2-[(1R,2R)-3-(cyclopropanecarbonylamino)-2-hydroxy-1-[2-oxo-5-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]pentoxy]propyl]-4-(diaminomethylideneamino)-3,4-dihydro-2H-pyran-6-carboxylic acid?
The IUPAC name of (2R,3R,4S)-3-acetamido-2-[(1R,2R)-3-(cyclopropanecarbonylamino)-2-hydroxy-1-[2-oxo-5-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]pentoxy]propyl]-4-(diaminomethylideneamino)-3,4-dihydro-2H-pyran-6-carboxylic acid (CID 160751075) is (2R,3R,4S)-3-acetamido-2-[(1R,2R)-3-(cyclopropanecarbonylamino)-2-hydroxy-1-[2-oxo-5-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]pentoxy]propyl]-4-(diaminomethylideneamino)-3,4-dihydro-2H-pyran-6-carboxylic acid.
What is the SMILES notation for (2R,3R,4S)-3-acetamido-2-[(1R,2R)-3-(cyclopropanecarbonylamino)-2-hydroxy-1-[2-oxo-5-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]pentoxy]propyl]-4-(diaminomethylideneamino)-3,4-dihydro-2H-pyran-6-carboxylic acid?
The canonical SMILES for (2R,3R,4S)-3-acetamido-2-[(1R,2R)-3-(cyclopropanecarbonylamino)-2-hydroxy-1-[2-oxo-5-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]pentoxy]propyl]-4-(diaminomethylideneamino)-3,4-dihydro-2H-pyran-6-carboxylic acid is C#CCOCCOCCOCCOCCCC(=O)CO[C@@H]([C@@H]1OC(C(=O)O)=C[C@H](N=C(N)N)[C@H]1NC(C)=O)[C@H](O)CNC(=O)C1CC1.
What is the InChIKey of (2R,3R,4S)-3-acetamido-2-[(1R,2R)-3-(cyclopropanecarbonylamino)-2-hydroxy-1-[2-oxo-5-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]pentoxy]propyl]-4-(diaminomethylideneamino)-3,4-dihydro-2H-pyran-6-carboxylic acid?
The InChIKey is RWVDHKJXBIHTMQ-LIOLAYKBSA-N. The full InChI is InChI=1S/C30H47N5O12/c1-3-8-42-10-12-44-14-15-45-13-11-43-9-4-5-21(37)18-46-26(23(38)17-33-28(39)20-6-7-20)27-25(34-19(2)36)22(35-30(31)32)16-24(47-27)29(40)41/h1,16,20,22-23,25-27,38H,4-15,17-18H2,2H3,(H,33,39)(H,34,36)(H,40,41)(H4,31,32,35)/t22-,23+,25+,26+,27+/m0/s1.
What are the key properties of (2R,3R,4S)-3-acetamido-2-[(1R,2R)-3-(cyclopropanecarbonylamino)-2-hydroxy-1-[2-oxo-5-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]pentoxy]propyl]-4-(diaminomethylideneamino)-3,4-dihydro-2H-pyran-6-carboxylic acid?
(2R,3R,4S)-3-acetamido-2-[(1R,2R)-3-(cyclopropanecarbonylamino)-2-hydroxy-1-[2-oxo-5-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]pentoxy]propyl]-4-(diaminomethylideneamino)-3,4-dihydro-2H-pyran-6-carboxylic acid has a molecular weight of 669.73 g/mol, XLogP of -2.18, 25 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S)-3-acetamido-2-[(1R,2R)-3-(cyclopropanecarbonylamino)-2-hydroxy-1-[2-oxo-5-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]pentoxy]propyl]-4-(diaminomethylideneamino)-3,4-dihydro-2H-pyran-6-carboxylic acid is sourced from PubChem (CID 160751075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).