(2S)-2-amino-4-[[(2S)-1-[[(3S,6S,12S,13S,21S,24S,27S,28R,31S,32R)-13,32-dihydroxy-24-[(1S)-1-hydroxyethyl]-3-[(1S)-1-hydroxy-2-methylpropyl]-6-[1-(1H-indol-3-yl)ethyl]-9-(1H-indol-3-ylmethylidene)-21,28-dimethyl-2,5,8,11,17,20,23,26,30-nonaoxo-29-oxa-1,4,7,10,16,19,22,25-octazatricyclo[29.3.0.012,16]tetratriacontan-27-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-4-oxobutanoic acid

C59H77N13O19 — CID 90478641

IUPAC(2S)-2-amino-4-[[(2S)-1-[[(3S,6S,12S,13S,21S,24S,27S,28R,31S,32R)-13,32-dihydroxy-24-[(1S)-1-hydroxyethyl]-3-[(1S)-1-hydroxy-2-methylpropyl]-6-[1-(1H-indol-3-yl)ethyl]-9-(1H-indol-3-ylmethylidene)-21,28-dimethyl-2,5,8,11,17,20,23,26,30-nonaoxo-29-oxa-1,4,7,10,16,19,22,25-octazatricyclo[29.3.0.012,16]tetratriacontan-27-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
SMILESCC(c1c[nH]c2ccccc12)[C@@H]1NC(=O)C(=Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2[C@@H](O)CCN2C(=O)CNC(=O)[C@H](C)NC(=O)[C@H]([C@H](C)O)NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)C[C@H](N)C(=O)O)[C@@H](C)OC(=O)[C@@H]2[C@H](O)CCN2C(=O)[C@H]([C@@H](O)C(C)C)NC1=O
InChIInChI=1S/C59H77N13O19/c1-25(2)49(79)46-57(87)72-18-16-40(76)48(72)59(90)91-29(6)45(69-52(82)38(24-73)65-41(77)20-34(60)58(88)89)55(85)68-44(28(5)74)54(84)64-27(4)50(80)63-23-42(78)71-17-15-39(75)47(71)56(86)66-37(19-30-21-61-35-13-9-7-11-31(30)35)51(81)67-43(53(83)70-46)26(3)33-22-62-36-14-10-8-12-32(33)36/h7-14,19,21-22,25-29,34,38-40,43-49,61-62,73-76,79H,15-18,20,23-24,60H2,1-6H3,(H,63,80)(H,64,84)(H,65,77)(H,66,86)(H,67,81)(H,68,85)(H,69,82)(H,70,83)(H,88,89)/t26?,27-,28-,29+,34-,38-,39-,40+,43-,44-,45-,46-,47-,48-,49-/m0/s1
InChIKeyFJEKCPBQVANMTA-GRZFNQFESA-N
MW1272.34 g/mol
LogP-4.98
Rot. Bonds13

About (2S)-2-amino-4-[[(2S)-1-[[(3S,6S,12S,13S,21S,24S,27S,28R,31S,32R)-13,32-dihydroxy-24-[(1S)-1-hydroxyethyl]-3-[(1S)-1-hydroxy-2-methylpropyl]-6-[1-(1H-indol-3-yl)ethyl]-9-(1H-indol-3-ylmethylidene)-21,28-dimethyl-2,5,8,11,17,20,23,26,30-nonaoxo-29-oxa-1,4,7,10,16,19,22,25-octazatricyclo[29.3.0.012,16]tetratriacontan-27-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-4-oxobutanoic acid

(2S)-2-amino-4-[[(2S)-1-[[(3S,6S,12S,13S,21S,24S,27S,28R,31S,32R)-13,32-dihydroxy-24-[(1S)-1-hydroxyethyl]-3-[(1S)-1-hydroxy-2-methylpropyl]-6-[1-(1H-indol-3-yl)ethyl]-9-(1H-indol-3-ylmethylidene)-21,28-dimethyl-2,5,8,11,17,20,23,26,30-nonaoxo-29-oxa-1,4,7,10,16,19,22,25-octazatricyclo[29.3.0.012,16]tetratriacontan-27-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-4-oxobutanoic acid (PubChem CID 90478641) has the molecular formula C59H77N13O19 and a molecular weight of 1272.34 g/mol. Its IUPAC name is (2S)-2-amino-4-[[(2S)-1-[[(3S,6S,12S,13S,21S,24S,27S,28R,31S,32R)-13,32-dihydroxy-24-[(1S)-1-hydroxyethyl]-3-[(1S)-1-hydroxy-2-methylpropyl]-6-[1-(1H-indol-3-yl)ethyl]-9-(1H-indol-3-ylmethylidene)-21,28-dimethyl-2,5,8,11,17,20,23,26,30-nonaoxo-29-oxa-1,4,7,10,16,19,22,25-octazatricyclo[29.3.0.012,16]tetratriacontan-27-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-4-[[(2S)-1-[[(3S,6S,12S,13S,21S,24S,27S,28R,31S,32R)-13,32-dihydroxy-24-[(1S)-1-hydroxyethyl]-3-[(1S)-1-hydroxy-2-methylpropyl]-6-[1-(1H-indol-3-yl)ethyl]-9-(1H-indol-3-ylmethylidene)-21,28-dimethyl-2,5,8,11,17,20,23,26,30-nonaoxo-29-oxa-1,4,7,10,16,19,22,25-octazatricyclo[29.3.0.012,16]tetratriacontan-27-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
PubChem CID90478641
Molecular FormulaC59H77N13O19
Molecular Weight1272.34 g/mol
Exact Mass1271.55
IUPAC Name(2S)-2-amino-4-[[(2S)-1-[[(3S,6S,12S,13S,21S,24S,27S,28R,31S,32R)-13,32-dihydroxy-24-[(1S)-1-hydroxyethyl]-3-[(1S)-1-hydroxy-2-methylpropyl]-6-[1-(1H-indol-3-yl)ethyl]-9-(1H-indol-3-ylmethylidene)-21,28-dimethyl-2,5,8,11,17,20,23,26,30-nonaoxo-29-oxa-1,4,7,10,16,19,22,25-octazatricyclo[29.3.0.012,16]tetratriacontan-27-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
SMILESCC(c1c[nH]c2ccccc12)[C@@H]1NC(=O)C(=Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2[C@@H](O)CCN2C(=O)CNC(=O)[C@H](C)NC(=O)[C@H]([C@H](C)O)NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)C[C@H](N)C(=O)O)[C@@H](C)OC(=O)[C@@H]2[C@H](O)CCN2C(=O)[C@H]([C@@H](O)C(C)C)NC1=O
InChIInChI=1S/C59H77N13O19/c1-25(2)49(79)46-57(87)72-18-16-40(76)48(72)59(90)91-29(6)45(69-52(82)38(24-73)65-41(77)20-34(60)58(88)89)55(85)68-44(28(5)74)54(84)64-27(4)50(80)63-23-42(78)71-17-15-39(75)47(71)56(86)66-37(19-30-21-61-35-13-9-7-11-31(30)35)51(81)67-43(53(83)70-46)26(3)33-22-62-36-14-10-8-12-32(33)36/h7-14,19,21-22,25-29,34,38-40,43-49,61-62,73-76,79H,15-18,20,23-24,60H2,1-6H3,(H,63,80)(H,64,84)(H,65,77)(H,66,86)(H,67,81)(H,68,85)(H,69,82)(H,70,83)(H,88,89)/t26?,27-,28-,29+,34-,38-,39-,40+,43-,44-,45-,46-,47-,48-,49-/m0/s1
InChIKeyFJEKCPBQVANMTA-GRZFNQFESA-N
XLogP-4.98
TPSA495.77 Ų
H-Bond Donors17
H-Bond Acceptors19
Rotatable Bonds13
Heavy Atoms91
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001272.34
LogP ≤ 5-4.98
H-Bond Donors ≤ 517
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (2S)-2-amino-4-[[(2S)-1-[[(3S,6S,12S,13S,21S,24S,27S,28R,31S,32R)-13,32-dihydroxy-24-[(1S)-1-hydroxyethyl]-3-[(1S)-1-hydroxy-2-methylpropyl]-6-[1-(1H-indol-3-yl)ethyl]-9-(1H-indol-3-ylmethylidene)-21,28-dimethyl-2,5,8,11,17,20,23,26,30-nonaoxo-29-oxa-1,4,7,10,16,19,22,25-octazatricyclo[29.3.0.012,16]tetratriacontan-27-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-4-oxobutanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-4-[[(2S)-1-[[(3S,6S,12S,13S,21S,24S,27S,28R,31S,32R)-13,32-dihydroxy-24-[(1S)-1-hydroxyethyl]-3-[(1S)-1-hydroxy-2-methylpropyl]-6-[1-(1H-indol-3-yl)ethyl]-9-(1H-indol-3-ylmethylidene)-21,28-dimethyl-2,5,8,11,17,20,23,26,30-nonaoxo-29-oxa-1,4,7,10,16,19,22,25-octazatricyclo[29.3.0.012,16]tetratriacontan-27-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-4-oxobutanoic acid?
The IUPAC name of (2S)-2-amino-4-[[(2S)-1-[[(3S,6S,12S,13S,21S,24S,27S,28R,31S,32R)-13,32-dihydroxy-24-[(1S)-1-hydroxyethyl]-3-[(1S)-1-hydroxy-2-methylpropyl]-6-[1-(1H-indol-3-yl)ethyl]-9-(1H-indol-3-ylmethylidene)-21,28-dimethyl-2,5,8,11,17,20,23,26,30-nonaoxo-29-oxa-1,4,7,10,16,19,22,25-octazatricyclo[29.3.0.012,16]tetratriacontan-27-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-4-oxobutanoic acid (CID 90478641) is (2S)-2-amino-4-[[(2S)-1-[[(3S,6S,12S,13S,21S,24S,27S,28R,31S,32R)-13,32-dihydroxy-24-[(1S)-1-hydroxyethyl]-3-[(1S)-1-hydroxy-2-methylpropyl]-6-[1-(1H-indol-3-yl)ethyl]-9-(1H-indol-3-ylmethylidene)-21,28-dimethyl-2,5,8,11,17,20,23,26,30-nonaoxo-29-oxa-1,4,7,10,16,19,22,25-octazatricyclo[29.3.0.012,16]tetratriacontan-27-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-4-oxobutanoic acid.
What is the SMILES notation for (2S)-2-amino-4-[[(2S)-1-[[(3S,6S,12S,13S,21S,24S,27S,28R,31S,32R)-13,32-dihydroxy-24-[(1S)-1-hydroxyethyl]-3-[(1S)-1-hydroxy-2-methylpropyl]-6-[1-(1H-indol-3-yl)ethyl]-9-(1H-indol-3-ylmethylidene)-21,28-dimethyl-2,5,8,11,17,20,23,26,30-nonaoxo-29-oxa-1,4,7,10,16,19,22,25-octazatricyclo[29.3.0.012,16]tetratriacontan-27-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-4-oxobutanoic acid?
The canonical SMILES for (2S)-2-amino-4-[[(2S)-1-[[(3S,6S,12S,13S,21S,24S,27S,28R,31S,32R)-13,32-dihydroxy-24-[(1S)-1-hydroxyethyl]-3-[(1S)-1-hydroxy-2-methylpropyl]-6-[1-(1H-indol-3-yl)ethyl]-9-(1H-indol-3-ylmethylidene)-21,28-dimethyl-2,5,8,11,17,20,23,26,30-nonaoxo-29-oxa-1,4,7,10,16,19,22,25-octazatricyclo[29.3.0.012,16]tetratriacontan-27-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-4-oxobutanoic acid is CC(c1c[nH]c2ccccc12)[C@@H]1NC(=O)C(=Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2[C@@H](O)CCN2C(=O)CNC(=O)[C@H](C)NC(=O)[C@H]([C@H](C)O)NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)C[C@H](N)C(=O)O)[C@@H](C)OC(=O)[C@@H]2[C@H](O)CCN2C(=O)[C@H]([C@@H](O)C(C)C)NC1=O.
What is the InChIKey of (2S)-2-amino-4-[[(2S)-1-[[(3S,6S,12S,13S,21S,24S,27S,28R,31S,32R)-13,32-dihydroxy-24-[(1S)-1-hydroxyethyl]-3-[(1S)-1-hydroxy-2-methylpropyl]-6-[1-(1H-indol-3-yl)ethyl]-9-(1H-indol-3-ylmethylidene)-21,28-dimethyl-2,5,8,11,17,20,23,26,30-nonaoxo-29-oxa-1,4,7,10,16,19,22,25-octazatricyclo[29.3.0.012,16]tetratriacontan-27-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-4-oxobutanoic acid?
The InChIKey is FJEKCPBQVANMTA-GRZFNQFESA-N. The full InChI is InChI=1S/C59H77N13O19/c1-25(2)49(79)46-57(87)72-18-16-40(76)48(72)59(90)91-29(6)45(69-52(82)38(24-73)65-41(77)20-34(60)58(88)89)55(85)68-44(28(5)74)54(84)64-27(4)50(80)63-23-42(78)71-17-15-39(75)47(71)56(86)66-37(19-30-21-61-35-13-9-7-11-31(30)35)51(81)67-43(53(83)70-46)26(3)33-22-62-36-14-10-8-12-32(33)36/h7-14,19,21-22,25-29,34,38-40,43-49,61-62,73-76,79H,15-18,20,23-24,60H2,1-6H3,(H,63,80)(H,64,84)(H,65,77)(H,66,86)(H,67,81)(H,68,85)(H,69,82)(H,70,83)(H,88,89)/t26?,27-,28-,29+,34-,38-,39-,40+,43-,44-,45-,46-,47-,48-,49-/m0/s1.
What are the key properties of (2S)-2-amino-4-[[(2S)-1-[[(3S,6S,12S,13S,21S,24S,27S,28R,31S,32R)-13,32-dihydroxy-24-[(1S)-1-hydroxyethyl]-3-[(1S)-1-hydroxy-2-methylpropyl]-6-[1-(1H-indol-3-yl)ethyl]-9-(1H-indol-3-ylmethylidene)-21,28-dimethyl-2,5,8,11,17,20,23,26,30-nonaoxo-29-oxa-1,4,7,10,16,19,22,25-octazatricyclo[29.3.0.012,16]tetratriacontan-27-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-4-oxobutanoic acid?
(2S)-2-amino-4-[[(2S)-1-[[(3S,6S,12S,13S,21S,24S,27S,28R,31S,32R)-13,32-dihydroxy-24-[(1S)-1-hydroxyethyl]-3-[(1S)-1-hydroxy-2-methylpropyl]-6-[1-(1H-indol-3-yl)ethyl]-9-(1H-indol-3-ylmethylidene)-21,28-dimethyl-2,5,8,11,17,20,23,26,30-nonaoxo-29-oxa-1,4,7,10,16,19,22,25-octazatricyclo[29.3.0.012,16]tetratriacontan-27-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-4-oxobutanoic acid has a molecular weight of 1272.34 g/mol, XLogP of -4.98, 13 rotatable bonds, 17 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-4-[[(2S)-1-[[(3S,6S,12S,13S,21S,24S,27S,28R,31S,32R)-13,32-dihydroxy-24-[(1S)-1-hydroxyethyl]-3-[(1S)-1-hydroxy-2-methylpropyl]-6-[1-(1H-indol-3-yl)ethyl]-9-(1H-indol-3-ylmethylidene)-21,28-dimethyl-2,5,8,11,17,20,23,26,30-nonaoxo-29-oxa-1,4,7,10,16,19,22,25-octazatricyclo[29.3.0.012,16]tetratriacontan-27-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 90478641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).