(3S,4S,5R)-6-[5-[[(2R,5S)-5-[3-[2-[2-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-2,6-dimethyl-4-oxoheptanoyl]amino]-2-[[(19S)-19-ethyl-10-[2-[(2-methylpropan-2-yl)oxycarbonyl-propan-2-ylamino]ethyl]-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl]oxycarbonyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid — IUPAC name, SMILES, InChIKey & properties

Name: (3S,4S,5R)-6-[5-[[(2R,5S)-5-[3-[2-[2-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-2,6-dimethyl-4-oxoheptanoyl]amino]-2-[[(19S)-19-ethyl-10-[2-[(2-methylpropan-2-yl)oxycarbonyl-propan-2-ylamino]ethyl]-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl]oxycarbonyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

About (3S,4S,5R)-6-[5-[[(2R,5S)-5-[3-[2-[2-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-2,6-dimethyl-4-oxoheptanoyl]amino]-2-[[(19S)-19-ethyl-10-[2-[(2-methylpropan-2-yl)oxycarbonyl-propan-2-ylamino]ethyl]-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl]oxycarbonyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

(3S,4S,5R)-6-[5-[[(2R,5S)-5-[3-[2-[2-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-2,6-dimethyl-4-oxoheptanoyl]amino]-2-[[(19S)-19-ethyl-10-[2-[(2-methylpropan-2-yl)oxycarbonyl-propan-2-ylamino]ethyl]-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl]oxycarbonyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid (PubChem CID 167671493) has the molecular formula C71H100N6O25 and a molecular weight of 1437.60 g/mol. Its IUPAC name is (3S,4S,5R)-6-[5-[[(2R,5S)-5-[3-[2-[2-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-2,6-dimethyl-4-oxoheptanoyl]amino]-2-[[(19S)-19-ethyl-10-[2-[(2-methylpropan-2-yl)oxycarbonyl-propan-2-ylamino]ethyl]-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl]oxycarbonyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid.

Molecular Properties

Compound Name	(3S,4S,5R)-6-[5-[[(2R,5S)-5-[3-[2-[2-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-2,6-dimethyl-4-oxoheptanoyl]amino]-2-[[(19S)-19-ethyl-10-[2-[(2-methylpropan-2-yl)oxycarbonyl-propan-2-ylamino]ethyl]-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl]oxycarbonyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
PubChem CID	167671493
Molecular Formula	C71H100N6O25
Molecular Weight	1437.60 g/mol
Exact Mass	1436.67
IUPAC Name	(3S,4S,5R)-6-[5-[[(2R,5S)-5-[3-[2-[2-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-2,6-dimethyl-4-oxoheptanoyl]amino]-2-[[(19S)-19-ethyl-10-[2-[(2-methylpropan-2-yl)oxycarbonyl-propan-2-ylamino]ethyl]-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl]oxycarbonyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILES	CC[C@@]1(OC(=O)c2ccc(NC(=O)[C@H](C)CC(=O)[C@@H](NC(=O)CCOCCOCCOCCOCCOCCOCCOCCOCCN)C(C)C)cc2OC2OC(C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1ccccc1c2CCN(C(=O)OC(C)(C)C)C(C)C
InChI	InChI=1S/C71H100N6O25/c1-10-71(51-39-53-58-49(40-77(53)64(84)50(51)41-98-68(71)88)46(47-13-11-12-14-52(47)74-58)17-20-76(43(4)5)69(89)102-70(7,8)9)101-66(87)48-16-15-45(38-55(48)99-67-61(82)59(80)60(81)62(100-67)65(85)86)73-63(83)44(6)37-54(78)57(42(2)3)75-56(79)18-21-90-23-25-92-27-29-94-31-33-96-35-36-97-34-32-95-30-28-93-26-24-91-22-19-72/h11-16,38-39,42-44,57,59-62,67,80-82H,10,17-37,40-41,72H2,1-9H3,(H,73,83)(H,75,79)(H,85,86)/t44-,57+,59+,60+,61-,62?,67?,71+/m1/s1
InChIKey	QCUNCSBFTRUTNL-HUBICWEWSA-N
XLogP	3.56
TPSA	408.61 Å²
H-Bond Donors	7
H-Bond Acceptors	27
Rotatable Bonds	43
Heavy Atoms	102
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1437.60
LogP ≤ 5	3.56
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	27

Computed Properties (RDKit)

Structural Alerts	{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze (3S,4S,5R)-6-[5-[[(2R,5S)-5-[3-[2-[2-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-2,6-dimethyl-4-oxoheptanoyl]amino]-2-[[(19S)-19-ethyl-10-[2-[(2-methylpropan-2-yl)oxycarbonyl-propan-2-ylamino]ethyl]-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl]oxycarbonyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid with MolForge

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Related Compounds

Frequently Asked Questions

What is the IUPAC name of (3S,4S,5R)-6-[5-[[(2R,5S)-5-[3-[2-[2-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-2,6-dimethyl-4-oxoheptanoyl]amino]-2-[[(19S)-19-ethyl-10-[2-[(2-methylpropan-2-yl)oxycarbonyl-propan-2-ylamino]ethyl]-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl]oxycarbonyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?

The IUPAC name of (3S,4S,5R)-6-[5-[[(2R,5S)-5-[3-[2-[2-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-2,6-dimethyl-4-oxoheptanoyl]amino]-2-[[(19S)-19-ethyl-10-[2-[(2-methylpropan-2-yl)oxycarbonyl-propan-2-ylamino]ethyl]-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl]oxycarbonyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid (CID 167671493) is (3S,4S,5R)-6-[5-[[(2R,5S)-5-[3-[2-[2-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-2,6-dimethyl-4-oxoheptanoyl]amino]-2-[[(19S)-19-ethyl-10-[2-[(2-methylpropan-2-yl)oxycarbonyl-propan-2-ylamino]ethyl]-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl]oxycarbonyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid.

What is the SMILES notation for (3S,4S,5R)-6-[5-[[(2R,5S)-5-[3-[2-[2-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-2,6-dimethyl-4-oxoheptanoyl]amino]-2-[[(19S)-19-ethyl-10-[2-[(2-methylpropan-2-yl)oxycarbonyl-propan-2-ylamino]ethyl]-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl]oxycarbonyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?

The canonical SMILES for (3S,4S,5R)-6-[5-[[(2R,5S)-5-[3-[2-[2-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-2,6-dimethyl-4-oxoheptanoyl]amino]-2-[[(19S)-19-ethyl-10-[2-[(2-methylpropan-2-yl)oxycarbonyl-propan-2-ylamino]ethyl]-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl]oxycarbonyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid is CC[C@@]1(OC(=O)c2ccc(NC(=O)[C@H](C)CC(=O)[C@@H](NC(=O)CCOCCOCCOCCOCCOCCOCCOCCOCCN)C(C)C)cc2OC2OC(C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1ccccc1c2CCN(C(=O)OC(C)(C)C)C(C)C.

What is the InChIKey of (3S,4S,5R)-6-[5-[[(2R,5S)-5-[3-[2-[2-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-2,6-dimethyl-4-oxoheptanoyl]amino]-2-[[(19S)-19-ethyl-10-[2-[(2-methylpropan-2-yl)oxycarbonyl-propan-2-ylamino]ethyl]-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl]oxycarbonyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?

The InChIKey is QCUNCSBFTRUTNL-HUBICWEWSA-N. The full InChI is InChI=1S/C71H100N6O25/c1-10-71(51-39-53-58-49(40-77(53)64(84)50(51)41-98-68(71)88)46(47-13-11-12-14-52(47)74-58)17-20-76(43(4)5)69(89)102-70(7,8)9)101-66(87)48-16-15-45(38-55(48)99-67-61(82)59(80)60(81)62(100-67)65(85)86)73-63(83)44(6)37-54(78)57(42(2)3)75-56(79)18-21-90-23-25-92-27-29-94-31-33-96-35-36-97-34-32-95-30-28-93-26-24-91-22-19-72/h11-16,38-39,42-44,57,59-62,67,80-82H,10,17-37,40-41,72H2,1-9H3,(H,73,83)(H,75,79)(H,85,86)/t44-,57+,59+,60+,61-,62?,67?,71+/m1/s1.

What are the key properties of (3S,4S,5R)-6-[5-[[(2R,5S)-5-[3-[2-[2-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-2,6-dimethyl-4-oxoheptanoyl]amino]-2-[[(19S)-19-ethyl-10-[2-[(2-methylpropan-2-yl)oxycarbonyl-propan-2-ylamino]ethyl]-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl]oxycarbonyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?

Where does this data come from?

All data for (3S,4S,5R)-6-[5-[[(2R,5S)-5-[3-[2-[2-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-2,6-dimethyl-4-oxoheptanoyl]amino]-2-[[(19S)-19-ethyl-10-[2-[(2-methylpropan-2-yl)oxycarbonyl-propan-2-ylamino]ethyl]-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl]oxycarbonyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid is sourced from PubChem (CID 167671493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).